MMsINC Database Search


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MMsINC code: MMs00649530

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1ccccc1COc1ccc(cc1OC)CNc1cc(ccc1)C

InChI:

InChI=1/C22H22ClNO2/c1-16-6-5-8-19(12-16)24-14-17-10-11-21(22(13-17)25-2)26-15-18-7-3-4-9-20(18)23/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)=101.459 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -6.02611	SlogP: 6.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0549292	Sterimol/B1: 2.37133	Sterimol/B2: 4.39097	Sterimol/B3: 5.96219
Sterimol/B4: 7.05547	Sterimol/L: 20.3432

Surface and Volume Properties
Accessible surface: 674.932	Positive charged surface: 401.639	Negative charged surface: 273.293	Volume: 364.125
Hydrophobic surface: 648.388	Hydrophilic surface: 26.544

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.