MMsINC Database Search


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MMsINC code: MMs02818935

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC(CC(=O)Nc1ncccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-19(22-18-13-7-8-14-21-18)15-20(24,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,24H,15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2685 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.85527	SlogP: 3.6578	Reactive groups: 0

Topological Properties
Globularity: 0.119841	Sterimol/B1: 2.52826	Sterimol/B2: 4.03745	Sterimol/B3: 4.12527
Sterimol/B4: 7.63302	Sterimol/L: 16.1986

Surface and Volume Properties
Accessible surface: 571.837	Positive charged surface: 347.473	Negative charged surface: 224.364	Volume: 315.75
Hydrophobic surface: 501.497	Hydrophilic surface: 70.34

Pharmacophoric Properties
Hydrogen bond donors: 2	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.