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MMsINC code: MMs02302585

Type: Tautomer
Formula: C₁₆H₂₂Cl₃N₃+2

SMILES:

Clc1cc2[nH+]c(NCCC[NH+](CCCl)CCCl)ccc2cc1

InChI:

InChI=1/C16H20Cl3N3/c17-6-10-22(11-7-18)9-1-8-20-16-5-3-13-2-4-14(19)12-15(13)21-16/h2-5,12H,1,6-11H2,(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.272 kcal/mol

Physical Properties
Molecular Weight: 362.732 g/mol	logS: -4.39687	SlogP: 2.4718	Reactive groups: 1

Topological Properties
Globularity: 0.040855	Sterimol/B1: 3.12172	Sterimol/B2: 3.91059	Sterimol/B3: 4.20598
Sterimol/B4: 6.5843	Sterimol/L: 18.5539

Surface and Volume Properties
Accessible surface: 643.575	Positive charged surface: 336.206	Negative charged surface: 302.067	Volume: 336.375
Hydrophobic surface: 432.926	Hydrophilic surface: 210.649

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

MMs02302584
NCID-ZINC01666366