MMsINC Database Search


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MMsINC code: MMs00505748

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(c1cc(ccc1)CNC(=O)Nc1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0291 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.9788	SlogP: 5.067	Reactive groups: 0

Topological Properties
Globularity: 0.0249138	Sterimol/B1: 3.0476	Sterimol/B2: 3.85462	Sterimol/B3: 3.92159
Sterimol/B4: 4.43467	Sterimol/L: 20.5426

Surface and Volume Properties
Accessible surface: 610.977	Positive charged surface: 356.87	Negative charged surface: 254.107	Volume: 315.75
Hydrophobic surface: 540.469	Hydrophilic surface: 70.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.