MMsINC Database Search


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MMsINC code: MMs01245168

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(Nc1ccccc1)c1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9573 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.47125	SlogP: 4.52967	Reactive groups: 0

Topological Properties
Globularity: 0.0583769	Sterimol/B1: 2.97246	Sterimol/B2: 3.61653	Sterimol/B3: 3.63091
Sterimol/B4: 7.62485	Sterimol/L: 16.3504

Surface and Volume Properties
Accessible surface: 546.576	Positive charged surface: 304.961	Negative charged surface: 241.615	Volume: 295.625
Hydrophobic surface: 521.901	Hydrophilic surface: 24.675

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.