Table 1. The formulas, biological activity (IC50mkM) and descriptors (α (Å3), Σ(Ca), Σ(Ca)/α, Eamax) of investigated compound

№

Type (fig. 1)

R1

R2

A

α

Σ(Ca)

Σ(Ca)/α

Eamax

1

I

Cl

Cl

-2.258

65.51

8.14

0.124

2.16

2

I

Br

Br

-2.243

66.90

8.21

0.123

2.16

3

I

CH3

CH3

-2.220

65.32

7.80

0.119

2.16

4*

III, n=3

CH3

-

-2.212

64.62

7.33

0.113

2.16

5

III, n=4

CH3

-

-2.201

66.45

7.33

0.110

2.16

6

II

OCF3

CH3

-2.179

64.62

7.70

0.119

2.16

7

I

H

H

-2.173

61.65

7.92

0.128

2.16

8*

III, n=1

CH3

-

-2.158

60.95

7.33

0.120

2.16

9

II

OCF3

H

-2.137

62.78

7.70

0.123

2.16

10

II

OCH3

CH3

-2.117

64.89

8.31

0.128

2.16

11

II

F

H

-2.104

60.85

7.53

0.124

2.16

12

II

CH3

H

-2.104

62.78

7.33

0.117

2.16

13*

II

CF3

CH3

-2.104

64.34

7.36

0.114

2.16

14*

III, n=3

OCF3

-

-2.097

64.62

7.70

0.119

2.16

15*

III, n=1

H

-

-2.086

59.11

7.41

0.125

2.16

16*

II

H

H

-2.083

60.95

7.41

0.122

2.16

17*

II

CH3

CH3

-2.079

64.62

7.33

0.113

2.16

18*

II

OCH3

H

-2.079

63.05

8.31

0.132

2.16

19*

III, n=4

H

-

-2.076

64.62

7.41

0.115

2.16

20*

II

F

CH3

-2.072

62.69

7.53

0.120

2.16

21*

II

H

CH3

-2.057

62.78

7.41

0.118

2.16

22*

III, n=3

H

-

-2.053

62.78

7.41

0.118

2.16

23

IV

CH3

CH(CH3)2

-1.834

67.80

9.54

0.141

2.16

24*

IV

F

CH3

-1.798

62.21

9.75

0.157

2.37

25

IV

CH3

(CH2)2CH3

-1.674

67.80

9.31

0.137

2.21

26

IV

H

CH2CH3

-1.627

64.13

9.38

0.146

2.21

27*

IV

H

CH3

-1.627

62.30

9.63

0.155

2.37

28

IV

CH3

CH2CH3

-1.560

65.97

9.31

0.141

2.21

29

IV

CH3

CH3

-1.303

64.13

9.55

0.149

2.37

Note. * - hydrochlorides; A=-log(IC50, mM); α – molecular polarizability, Å3; ∑(Ca) – sum of free energy H-acceptor descriptors; Eamax – max enthalpy H-acceptor descriptor