MMsINC Database Search


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MMsINC code: MMs02637424

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc(c2c(n1)cccc2)-c1ccccc1)C

InChI:

InChI=1/C22H17N3O/c1-15(26)23-18-13-11-17(12-14-18)22-24-20-10-6-5-9-19(20)21(25-22)16-7-3-2-4-8-16/h2-14H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.005 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -7.42471	SlogP: 4.9222	Reactive groups: 0

Topological Properties
Globularity: 0.0176439	Sterimol/B1: 2.7707	Sterimol/B2: 3.02214	Sterimol/B3: 4.99379
Sterimol/B4: 7.19315	Sterimol/L: 16.8717

Surface and Volume Properties
Accessible surface: 607.536	Positive charged surface: 334.012	Negative charged surface: 261.272	Volume: 333.75
Hydrophobic surface: 527.292	Hydrophilic surface: 80.244

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.