MMsINC Database Search


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MMsINC code: MMs00638309

Type: Neutral
Formula: C₂₃H₂₂ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22ClNO/c24-21-13-11-18(12-14-21)17-23(26)25-16-15-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2696 kcal/mol

Physical Properties
Molecular Weight: 363.888 g/mol	logS: -6.00037	SlogP: 5.22087	Reactive groups: 0

Topological Properties
Globularity: 0.0833295	Sterimol/B1: 2.54229	Sterimol/B2: 3.73792	Sterimol/B3: 4.09916
Sterimol/B4: 8.07204	Sterimol/L: 19.4232

Surface and Volume Properties
Accessible surface: 672.946	Positive charged surface: 365.918	Negative charged surface: 307.027	Volume: 362.5
Hydrophobic surface: 629.119	Hydrophilic surface: 43.827

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.