MMsINC Database Search


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MMsINC code: MMs00747459

Type: Neutral
Formula: C₂₂H₂₀ClNO

SMILES:

Clc1ccc(OCCn2c3c(c4c2cccc4)cccc3)cc1CC

InChI:

InChI=1/C22H20ClNO/c1-2-16-15-17(11-12-20(16)23)25-14-13-24-21-9-5-3-7-18(21)19-8-4-6-10-22(19)24/h3-12,15H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6653 kcal/mol

Physical Properties
Molecular Weight: 349.861 g/mol	logS: -6.67017	SlogP: 6.35567	Reactive groups: 0

Topological Properties
Globularity: 0.0662135	Sterimol/B1: 3.17067	Sterimol/B2: 4.99043	Sterimol/B3: 5.13598
Sterimol/B4: 6.77834	Sterimol/L: 16.9929

Surface and Volume Properties
Accessible surface: 621.412	Positive charged surface: 327.483	Negative charged surface: 282.583	Volume: 347.5
Hydrophobic surface: 591.885	Hydrophilic surface: 29.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.