MMsINC Database Search


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MMsINC code: MMs02914552

Type: Neutral
Formula: C₂₃H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H22ClNO2/c24-20-11-13-21(14-12-20)27-17-23(26)25-16-15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/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)=98.6202 kcal/mol

Physical Properties
Molecular Weight: 379.887 g/mol	logS: -6.01572	SlogP: 5.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0620325	Sterimol/B1: 2.4379	Sterimol/B2: 3.32081	Sterimol/B3: 5.00246
Sterimol/B4: 8.60145	Sterimol/L: 20.2358

Surface and Volume Properties
Accessible surface: 690.82	Positive charged surface: 371.964	Negative charged surface: 318.856	Volume: 372.875
Hydrophobic surface: 630.786	Hydrophilic surface: 60.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.