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MMsINC code: MMs02252491

Type: Tautomer
Formula: C₁₈H₂₈ClN₃+2

SMILES:

Clc1c2c(cccc2)c([nH+]c1)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)21-18-16-11-7-6-10-15(16)17(19)13-20-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,20,21)/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1606 kcal/mol

Physical Properties
Molecular Weight: 321.896 g/mol	logS: -4.08091	SlogP: 2.8126	Reactive groups: 0

Topological Properties
Globularity: 0.192392	Sterimol/B1: 2.50878	Sterimol/B2: 4.96661	Sterimol/B3: 6.37922
Sterimol/B4: 7.22204	Sterimol/L: 14.5376

Surface and Volume Properties
Accessible surface: 616.096	Positive charged surface: 416.334	Negative charged surface: 188.908	Volume: 342
Hydrophobic surface: 497.207	Hydrophilic surface: 118.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02252490
NCID-ZINC01599090