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MMsINC code: MMs03041875

Type: Ionized
Formula: C₂₁H₂₆ClN₂O+

SMILES:

Clc1cc(c2[nH]c(-c3cccc(C)c3OC)c(c2c1)CCCC[NH3+])C

InChI:

InChI=1/C21H25ClN2O/c1-13-7-6-9-17(21(13)25-3)20-16(8-4-5-10-23)18-12-15(22)11-14(2)19(18)24-20/h6-7,9,11-12,24H,4-5,8,10,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6825 kcal/mol

Physical Properties
Molecular Weight: 357.905 g/mol	logS: -5.28111	SlogP: 4.67831	Reactive groups: 0

Topological Properties
Globularity: 0.103368	Sterimol/B1: 2.81125	Sterimol/B2: 3.60673	Sterimol/B3: 3.81246
Sterimol/B4: 11.7897	Sterimol/L: 14.6745

Surface and Volume Properties
Accessible surface: 649.063	Positive charged surface: 436.856	Negative charged surface: 208.043	Volume: 363.875
Hydrophobic surface: 554.887	Hydrophilic surface: 94.176

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

MMs03041874
PUBCHEM-ZINC03687162