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Egyptian Journal of Medical Human Genetics

Table 3 Lipinski and other parameters of 2-anilino 4-amino substituted quinazolines designed compounds

From: Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target

S/N

Lipinski’s parameters

Other parameters

MW (≤ 500 Da)

Ilogp (< 5)

#H-bond acceptors (≤ 10)

#H-bond donors (≤ 5)

#Lipinski violations

TPSA (< 140 Å2)

nRotB (≤ 10)

C-1

472.43

4.22

8

2

0

68.30

8

C-2

429.45

3.90

6

2

0

92.09

7

C-3

422.43

3.65

6

2

0

68.30

7

C-4

483.33

4.38

5

2

0

68.30

7

C-5

530.33

4.31

5

2

1

68.30

7

C-6

477.44

3.24

8

2

0

131.19

9

C-7

501.32

4.36

6

2

1

68.30

7

C-8

456.87

4.21

6

2

0

68.30

7

C-9

528.33

3.90

7

2

1

114.12

8

C-10

467.42

3.65

8

2

0

114.12

8

  1. MW molecular weight, LogP log of octanol/water partition coefficient, HBA hydrogen bond acceptor counts, HBD hydrogen bond donor counts, TPSA topological polar surface area, nRotB the number of rotatable bonds
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