MMsINC Database Search


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MMsINC code: MMs03001485

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C1NC(=O)c2c3c1ccc(NCc1ccccc1)c3ccc2

InChI:

InChI=1/C19H14N2O2/c22-18-14-8-4-7-13-16(20-11-12-5-2-1-3-6-12)10-9-15(17(13)14)19(23)21-18/h1-10,20H,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0487 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.48296	SlogP: 3.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0472494	Sterimol/B1: 3.617	Sterimol/B2: 3.62099	Sterimol/B3: 4.70747
Sterimol/B4: 5.38581	Sterimol/L: 16.1082

Surface and Volume Properties
Accessible surface: 525.46	Positive charged surface: 280.246	Negative charged surface: 234.964	Volume: 286.5
Hydrophobic surface: 397.514	Hydrophilic surface: 127.946

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.