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MMsINC code: MMs00893765

Type: Tautomer
Formula: C₁₄H₂₄Cl₂N₂+2

SMILES:

Clc1cccc(Cl)c1C[NH2+]CCC[NH+](CC)CC

InChI:

InChI=1/C14H22Cl2N2/c1-3-18(4-2)10-6-9-17-11-12-13(15)7-5-8-14(12)16/h5,7-8,17H,3-4,6,9-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8472 kcal/mol

Physical Properties
Molecular Weight: 291.266 g/mol	logS: -3.29926	SlogP: 1.638	Reactive groups: 0

Topological Properties
Globularity: 0.0726035	Sterimol/B1: 2.34909	Sterimol/B2: 2.55715	Sterimol/B3: 4.83281
Sterimol/B4: 6.75192	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 564.453	Positive charged surface: 352.863	Negative charged surface: 211.59	Volume: 297
Hydrophobic surface: 483.365	Hydrophilic surface: 81.088

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

search links for this molecule:

Parent related molecule:

MMs00893764
CHEMDIV-ZINC02933153