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MMsINC code: MMs01964789

Type: Tautomer
Formula: C₂₂H₃₂Cl₂N₂+2

SMILES:

Clc1ccccc1CC(CC[NH2+]CCCC[NH+](C)C)c1ccc(Cl)cc1

InChI:

InChI=1/C22H30Cl2N2/c1-26(2)16-6-5-14-25-15-13-19(18-9-11-21(23)12-10-18)17-20-7-3-4-8-22(20)24/h3-4,7-12,19,25H,5-6,13-17H2,1-2H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3985 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -4.81378	SlogP: 3.19787	Reactive groups: 0

Topological Properties
Globularity: 0.0660943	Sterimol/B1: 2.84426	Sterimol/B2: 5.10528	Sterimol/B3: 6.47663
Sterimol/B4: 8.9474	Sterimol/L: 18.217

Surface and Volume Properties
Accessible surface: 734.18	Positive charged surface: 491.494	Negative charged surface: 242.685	Volume: 413.125
Hydrophobic surface: 646.709	Hydrophilic surface: 87.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs01964788
IBS-ZINC06669442