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MMsINC code: MMs00693701

Type: Tautomer
Formula: C₂₀H₂₇ClN₄+2

SMILES:

Clc1ccc(cc1)CNc1[nH+]c2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-8-6-5-7-18(19)23-20(25)22-15-16-9-11-17(21)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7908 kcal/mol

Physical Properties
Molecular Weight: 358.917 g/mol	logS: -5.10251	SlogP: 3.1784	Reactive groups: 0

Topological Properties
Globularity: 0.100387	Sterimol/B1: 3.00059	Sterimol/B2: 3.28883	Sterimol/B3: 4.11389
Sterimol/B4: 10.8529	Sterimol/L: 15.4049

Surface and Volume Properties
Accessible surface: 658.581	Positive charged surface: 416.712	Negative charged surface: 241.87	Volume: 371.25
Hydrophobic surface: 546.96	Hydrophilic surface: 111.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

search links for this molecule:

Parent related molecule:

MMs00693700
CHEMBRIDGE-ZINC01272821