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MMsINC code: MMs03066943

Type: Ionized
Formula: C₂₁H₂₆ClN₂O+

SMILES:

Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])c(cc1)C

InChI:

InChI=1/C21H25ClN2O/c1-3-25-18-10-5-4-8-15(18)21-16(9-6-7-13-23)19-17(22)12-11-14(2)20(19)24-21/h4-5,8,10-12,24H,3,6-7,9,13,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8742 kcal/mol

Physical Properties
Molecular Weight: 357.905 g/mol	logS: -5.44785	SlogP: 4.75999	Reactive groups: 0

Topological Properties
Globularity: 0.321982	Sterimol/B1: 2.18077	Sterimol/B2: 2.87446	Sterimol/B3: 8.8716
Sterimol/B4: 9.33665	Sterimol/L: 15.0105

Surface and Volume Properties
Accessible surface: 654.675	Positive charged surface: 447.17	Negative charged surface: 202.885	Volume: 363.75
Hydrophobic surface: 537.233	Hydrophilic surface: 117.442

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:

MMs03066942
PUBCHEM-ZINC03741522