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MMsINC code: MMs02649166

Type: Ionized
Formula: C₁₃H₂₂Cl₂N₂+2

SMILES:

Clc1c(cccc1Cl)C[NH+](CC[NH+](C)C)CC

InChI:

InChI=1/C13H20Cl2N2/c1-4-17(9-8-16(2)3)10-11-6-5-7-12(14)13(11)15/h5-7H,4,8-10H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6197 kcal/mol

Physical Properties
Molecular Weight: 277.239 g/mol	logS: -2.90123	SlogP: 0.8091	Reactive groups: 0

Topological Properties
Globularity: 0.228929	Sterimol/B1: 2.45124	Sterimol/B2: 4.39814	Sterimol/B3: 4.51368
Sterimol/B4: 8.30815	Sterimol/L: 11.9229

Surface and Volume Properties
Accessible surface: 515.167	Positive charged surface: 348.312	Negative charged surface: 166.855	Volume: 279.625
Hydrophobic surface: 429.294	Hydrophilic surface: 85.873

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

MMs02649165
PUBCHEM-ZINC00277510