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MMsINC code: MMs01408831

Type: Ionized
Formula: C₂₁H₂₃ClNO₂+

SMILES:

Clc1ccc(cc1)CC[NH2+]CC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22ClNO2/c22-19-8-5-16(6-9-19)11-12-23-14-20(24)15-25-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,23-24H,11-12,14-15H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7502 kcal/mol

Physical Properties
Molecular Weight: 356.873 g/mol	logS: -5.41681	SlogP: 3.03897	Reactive groups: 0

Topological Properties
Globularity: 0.0278345	Sterimol/B1: 3.73793	Sterimol/B2: 3.79331	Sterimol/B3: 3.81652
Sterimol/B4: 4.39344	Sterimol/L: 23.1992

Surface and Volume Properties
Accessible surface: 674.708	Positive charged surface: 391.281	Negative charged surface: 273.187	Volume: 355.25
Hydrophobic surface: 609.626	Hydrophilic surface: 65.082

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

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:

MMs01408830
ENAMINE-ZINC03383816