MMsINC Database Search


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MMsINC code: MMs00691854

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1cccc(NCc2cc(OC)c(OCc3ccccc3)cc2)c1C

InChI:

InChI=1/C22H22ClNO2/c1-16-19(23)9-6-10-20(16)24-14-18-11-12-21(22(13-18)25-2)26-15-17-7-4-3-5-8-17/h3-13,24H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.132 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -5.71266	SlogP: 6.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0759395	Sterimol/B1: 2.40641	Sterimol/B2: 2.68155	Sterimol/B3: 5.28151
Sterimol/B4: 7.15716	Sterimol/L: 20.3382

Surface and Volume Properties
Accessible surface: 672.499	Positive charged surface: 396.971	Negative charged surface: 275.528	Volume: 363.75
Hydrophobic surface: 648.071	Hydrophilic surface: 24.428

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.