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MMsINC code: MMs03066997

Type: Ionized
Formula: C₂₁H₂₆ClN₂O₂+

SMILES:

Clc1ccc2c([nH]c(-c3c(OC)cccc3OC)c2CCCC[NH3+])c1C

InChI:

InChI=1/C21H25ClN2O2/c1-13-16(22)11-10-15-14(7-4-5-12-23)21(24-20(13)15)19-17(25-2)8-6-9-18(19)26-3/h6,8-11,24H,4-5,7,12,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5696 kcal/mol

Physical Properties
Molecular Weight: 373.904 g/mol	logS: -5.17102	SlogP: 4.37849	Reactive groups: 0

Topological Properties
Globularity: 0.35932	Sterimol/B1: 5.1062	Sterimol/B2: 5.41195	Sterimol/B3: 6.478
Sterimol/B4: 7.64796	Sterimol/L: 14.9253

Surface and Volume Properties
Accessible surface: 669.839	Positive charged surface: 486.934	Negative charged surface: 178.595	Volume: 371.75
Hydrophobic surface: 576.345	Hydrophilic surface: 93.494

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

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:

MMs03066996
PUBCHEM-ZINC03741604