MMsINC Database Search


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MMsINC code: MMs03215601

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

OCc1c2c([nH]c3c2cccc3)c(c2c1cncc2)C

InChI:

InChI=1/C17H14N2O/c1-10-11-6-7-18-8-13(11)14(9-20)16-12-4-2-3-5-15(12)19-17(10)16/h2-8,19-20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3486 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.07269	SlogP: 3.93642	Reactive groups: 0

Topological Properties
Globularity: 0.0190656	Sterimol/B1: 2.09058	Sterimol/B2: 2.49481	Sterimol/B3: 2.8453
Sterimol/B4: 8.23703	Sterimol/L: 14.1754

Surface and Volume Properties
Accessible surface: 463.192	Positive charged surface: 280.677	Negative charged surface: 159.956	Volume: 255.5
Hydrophobic surface: 376.011	Hydrophilic surface: 87.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.