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MMsINC code: MMs02841937

Type: Ionized
Formula: C₂₀H₂₅ClNO₂+

SMILES:

Clc1ccccc1CCC1[NH+](CCc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-16(15)18(22)9-8-14-6-4-5-7-17(14)21/h4-7,12-13,18H,8-11H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4327 kcal/mol

Physical Properties
Molecular Weight: 346.878 g/mol	logS: -4.282	SlogP: 3.19734	Reactive groups: 0

Topological Properties
Globularity: 0.181001	Sterimol/B1: 2.44166	Sterimol/B2: 3.27492	Sterimol/B3: 5.42869
Sterimol/B4: 9.48412	Sterimol/L: 15.2839

Surface and Volume Properties
Accessible surface: 592.662	Positive charged surface: 439.137	Negative charged surface: 153.525	Volume: 351.125
Hydrophobic surface: 547.061	Hydrophilic surface: 45.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02841936
PUBCHEM-ZINC01999593