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Table 13 Predicted drug-likeness properties of the newly designed compounds

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Comp ID

MW (g/mol)

TPSA (Å2)

WLOGP

MLOGP

Log S (ESOL)

HBD

HBA

SA

RO5 violation

Drug-likeness

N1

273.33

66.64

0.52

0.80

 − 2.41

1

2

2.52

0

YES

N2

313.18

40.62

1.97

1.88

 − 3.78

0

2

2.32

0

YES

N3

286.11

57.61

1.61

1.37

 − 3.4

1

3

2.11

0

YES

N4

299.15

63.40

1.23

1.36

 − 3.08

1

3

2.73

0

YES

N5

312.19

37.38

2.91

2.70

 − 4.38

0

2

2.32

0

YES

N6

344.15

109.22

1.14

0.39

 − 3.15

1

5

2.88

0

YES

N7

330.72

89.87

2.64

1.45

 − 3.59

3

4

2.75

0

YES

N8

298.16

37.38

3.17

2.73

 − 4.23

0

2

2.29

0

YES

N9

287.06

83.20

1.78

1.48

 − 3.01

0

4

2.25

0

YES

N10

332.05

129.02

1.68

0.59

 − 3.08

0

6

2.63

0

YES

N11

310.06

37.38

4.04

2.62

 − 3.8

0

5

2.19

0

YES

N12

355.05

83.20

3.95

2.41

 − 4.21

0

7

2.62

0

YES

  1. MW molecular weight, TPSA topological polar surface area, ESOL estimated solubility, HBD hydrogen bond donors, HBA hydrogen bond acceptors, RO5 Lipinski rule of five, SA synthetic accessibility score