MMsINC Database Search


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MMsINC code: MMs01232139

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-20(15-16-7-3-1-4-8-16)21-17-11-13-19(14-12-17)23-18-9-5-2-6-10-18/h1-14H,15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7415 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.19905	SlogP: 4.66007	Reactive groups: 0

Topological Properties
Globularity: 0.0729491	Sterimol/B1: 2.5702	Sterimol/B2: 3.31928	Sterimol/B3: 4.06943
Sterimol/B4: 6.15138	Sterimol/L: 17.296

Surface and Volume Properties
Accessible surface: 582.909	Positive charged surface: 341.017	Negative charged surface: 241.892	Volume: 304.5
Hydrophobic surface: 544.868	Hydrophilic surface: 38.041

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.