MMsINC Database Search


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MMsINC code: MMs01265654

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C22H20ClNO2/c23-20-11-9-17(10-12-20)13-14-24-22(25)19-7-4-8-21(15-19)26-16-18-5-2-1-3-6-18/h1-12,15H,13-14,16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0906 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -5.91295	SlogP: 5.15787	Reactive groups: 0

Topological Properties
Globularity: 0.0354566	Sterimol/B1: 2.45874	Sterimol/B2: 3.61882	Sterimol/B3: 3.61902
Sterimol/B4: 7.08598	Sterimol/L: 22.6528

Surface and Volume Properties
Accessible surface: 676.957	Positive charged surface: 350.212	Negative charged surface: 326.745	Volume: 355.875
Hydrophobic surface: 623.23	Hydrophilic surface: 53.727

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.