MMsINC Database Search


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MMsINC code: MMs00659875

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H17NO/c22-20(21-15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1449 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.72529	SlogP: 4.55	Reactive groups: 0

Topological Properties
Globularity: 0.0312487	Sterimol/B1: 2.90408	Sterimol/B2: 3.61717	Sterimol/B3: 3.61846
Sterimol/B4: 6.51636	Sterimol/L: 17.803

Surface and Volume Properties
Accessible surface: 563.441	Positive charged surface: 289.017	Negative charged surface: 264.173	Volume: 296.625
Hydrophobic surface: 517.116	Hydrophilic surface: 46.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.