MMsINC Database Search


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MMsINC code: MMs00842327

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H17N3O/c26-22(24-15-16-6-2-1-3-7-16)19-14-21(17-10-12-23-13-11-17)25-20-9-5-4-8-18(19)20/h1-14H,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9868 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.02449	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0445985	Sterimol/B1: 3.59899	Sterimol/B2: 3.7787	Sterimol/B3: 6.25118
Sterimol/B4: 7.14864	Sterimol/L: 15.4939

Surface and Volume Properties
Accessible surface: 610.07	Positive charged surface: 359.902	Negative charged surface: 239.09	Volume: 333.875
Hydrophobic surface: 538.838	Hydrophilic surface: 71.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.