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MMsINC code: MMs02841929

Type: Ionized
Formula: C₂₀H₂₅ClNO₂+

SMILES:

Clc1ccc(cc1)CCC1[NH+](CCc2c1ccc(OC)c2OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.448 kcal/mol

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

Topological Properties
Globularity: 0.0796596	Sterimol/B1: 2.36462	Sterimol/B2: 2.85072	Sterimol/B3: 4.03757
Sterimol/B4: 9.3506	Sterimol/L: 16.4566

Surface and Volume Properties
Accessible surface: 610.722	Positive charged surface: 433.518	Negative charged surface: 177.203	Volume: 351
Hydrophobic surface: 571.096	Hydrophilic surface: 39.626

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:

MMs02841928
PUBCHEM-ZINC01999585