MMsINC Database Search


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MMsINC code: MMs00910207

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nc(ncc1)-c1ccc(NC(=O)CC)cc1)CC

InChI:

InChI=1/C22H22N4O2/c1-3-20(27)24-17-9-5-15(6-10-17)19-13-14-23-22(26-19)16-7-11-18(12-8-16)25-21(28)4-2/h5-14H,3-4H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8573 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.19102	SlogP: 4.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0127041	Sterimol/B1: 2.57044	Sterimol/B2: 3.19988	Sterimol/B3: 3.60998
Sterimol/B4: 7.11632	Sterimol/L: 23.7104

Surface and Volume Properties
Accessible surface: 692.726	Positive charged surface: 441.659	Negative charged surface: 239.664	Volume: 369.75
Hydrophobic surface: 536.807	Hydrophilic surface: 155.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.