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MMsINC code: MMs02840571

Type: Ionized
Formula: C₂₀H₂₅ClNO+

SMILES:

Clc1c2c(CCCC2[NH+](CCc2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C20H24ClNO/c1-22(14-13-15-7-4-3-5-8-15)18-10-6-9-16-19(23-2)12-11-17(21)20(16)18/h3-5,7-8,11-12,18H,6,9-10,13-14H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3401 kcal/mol

Physical Properties
Molecular Weight: 330.879 g/mol	logS: -4.43339	SlogP: 3.57884	Reactive groups: 0

Topological Properties
Globularity: 0.224755	Sterimol/B1: 2.16395	Sterimol/B2: 4.64352	Sterimol/B3: 4.83689
Sterimol/B4: 8.89816	Sterimol/L: 13.7348

Surface and Volume Properties
Accessible surface: 581.917	Positive charged surface: 404.163	Negative charged surface: 177.754	Volume: 340.625
Hydrophobic surface: 560.311	Hydrophilic surface: 21.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02840570
PUBCHEM-ZINC01998006