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MMsINC code: MMs00891623

Type: Ionized
Formula: C₂₂H₂₉ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)c1ccccc1)CCC

InChI:

InChI=1/C22H28ClNO2/c1-2-12-22(25,19-8-10-20(23)11-9-19)21(18-6-4-3-5-7-18)17-24-13-15-26-16-14-24/h3-11,21,25H,2,12-17H2,1H3/p+1/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.398 kcal/mol

Physical Properties
Molecular Weight: 374.932 g/mol	logS: -4.8033	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.196288	Sterimol/B1: 3.35956	Sterimol/B2: 4.15317	Sterimol/B3: 4.23083
Sterimol/B4: 9.83111	Sterimol/L: 13.941

Surface and Volume Properties
Accessible surface: 643.249	Positive charged surface: 424.798	Negative charged surface: 218.451	Volume: 382.625
Hydrophobic surface: 576.751	Hydrophilic surface: 66.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00891622
CHEMDIV-ZINC02922721