MMsINC Database Search


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MMsINC code: MMs00644655

Type: Neutral
Formula: C₁₉H₁₂N₂O₂

SMILES:

O=C1c2c(-c3c1cccc3)cccc2C(=O)Nc1cccnc1

InChI:

InChI=1/C19H12N2O2/c22-18-15-7-2-1-6-13(15)14-8-3-9-16(17(14)18)19(23)21-12-5-4-10-20-11-12/h1-11H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.486 kcal/mol

Physical Properties
Molecular Weight: 300.317 g/mol	logS: -4.95042	SlogP: 3.5453	Reactive groups: 0

Topological Properties
Globularity: 0.00903542	Sterimol/B1: 2.62173	Sterimol/B2: 2.74155	Sterimol/B3: 3.99258
Sterimol/B4: 6.4483	Sterimol/L: 16.7843

Surface and Volume Properties
Accessible surface: 523.017	Positive charged surface: 307.594	Negative charged surface: 203.897	Volume: 281.125
Hydrophobic surface: 444.325	Hydrophilic surface: 78.692

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.