MMsINC Database Search


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MMsINC code: MMs01974551

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(NC(=O)Cc1ccccc1)cc2

InChI:

InChI=1/C19H14N2O2/c22-17(11-12-5-2-1-3-6-12)20-15-9-10-16-18-13(15)7-4-8-14(18)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)=102.571 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.61871	SlogP: 3.58667	Reactive groups: 0

Topological Properties
Globularity: 0.0465409	Sterimol/B1: 3.34356	Sterimol/B2: 4.03355	Sterimol/B3: 4.14844
Sterimol/B4: 5.58661	Sterimol/L: 16.7997

Surface and Volume Properties
Accessible surface: 537.367	Positive charged surface: 305.513	Negative charged surface: 219.907	Volume: 285.125
Hydrophobic surface: 424.96	Hydrophilic surface: 112.407

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.