MMsINC Database Search


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MMsINC code: MMs01972823

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(cc2)CNC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5919 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.50128	SlogP: 3.6019	Reactive groups: 0

Topological Properties
Globularity: 0.117839	Sterimol/B1: 2.88042	Sterimol/B2: 3.74616	Sterimol/B3: 5.04891
Sterimol/B4: 5.61997	Sterimol/L: 16.1233

Surface and Volume Properties
Accessible surface: 535.371	Positive charged surface: 288.448	Negative charged surface: 238.425	Volume: 286.625
Hydrophobic surface: 407.726	Hydrophilic surface: 127.645

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.