Table 1 Molecular properties of the selected compounds.

From: Structure-based identification of novel FAK1 inhibitors using pharmacophore modeling, molecular dynamics, and MM/PBSA calculations

Compound

Formula

iLogP

TPSA

Heavy Atoms

MW

nHBAa

nHBDb

nRotb

ZINC23845603

C23H25N3O7

1.67

123.27

33

455.46

7

2

10

ZINC44851809

C22H28N2O6S

2.51

102.55

31

448.53

6

1

9

ZINC266691666

C21H24N4O4

1.36

122.55

29

396.44

4

4

9

ZINC20267780

C19H23FN4O4

1.24

90.98

28

390.41

6

2

7

  1. a Number of hydrogen bond acceptors.
  2. b Number of hydrogen bond donors.
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