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MMsINC code: MMs02568382

Type: Neutral
Formula: C₂₂H₂₂ClNO

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N\C2CCCCC2)/C=1

InChI:

InChI=1/C22H22ClNO/c1-15-11-12-21-18(13-15)20(24-16-7-3-2-4-8-16)14-22(25-21)17-9-5-6-10-19(17)23/h5-6,9-14,16H,2-4,7-8H2,1H3/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3451 kcal/mol

Physical Properties
Molecular Weight: 351.877 g/mol	logS: -7.32261	SlogP: 6.20372	Reactive groups: 0

Topological Properties
Globularity: 0.110785	Sterimol/B1: 1.969	Sterimol/B2: 3.46401	Sterimol/B3: 4.21822
Sterimol/B4: 12.9733	Sterimol/L: 14.1488

Surface and Volume Properties
Accessible surface: 617.587	Positive charged surface: 380.642	Negative charged surface: 236.945	Volume: 348.5
Hydrophobic surface: 613.287	Hydrophilic surface: 4.3

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.