MMsINC Database Search


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MMsINC code: MMs01222701

Type: Neutral
Formula: C₂₁H₁₈ClNO

SMILES:

Clc1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18ClNO/c22-19-13-7-8-14-20(19)23-21(24)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.316 kcal/mol

Physical Properties
Molecular Weight: 335.834 g/mol	logS: -5.67501	SlogP: 5.5007	Reactive groups: 0

Topological Properties
Globularity: 0.143016	Sterimol/B1: 2.30711	Sterimol/B2: 3.73123	Sterimol/B3: 4.80667
Sterimol/B4: 7.95504	Sterimol/L: 16.2989

Surface and Volume Properties
Accessible surface: 590.275	Positive charged surface: 306.952	Negative charged surface: 283.323	Volume: 328.25
Hydrophobic surface: 570.506	Hydrophilic surface: 19.769

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.