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PUBCHEM-ZINC00278112

MMsINC code: MMs02649348

Type: Ionized
Formula: C13H20Cl2N2+2
SMILES:   Clc1cccc(Cl)c1C[NH+]1CCC[NH+](CC1)C
InChI:   InChI=1/C13H18Cl2N2/c1-16-6-3-7-17(9-8-16)10-11-12(14)4-2-5-13(11)15/h2,4-5H,3,6-10H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.223 g/mol  logS: -2.92463  SlogP: 0.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175753  Sterimol/B1: 2.17093  Sterimol/B2: 4.36932  Sterimol/B3: 4.90596
  Sterimol/B4: 5.97736  Sterimol/L: 13.3856 
 
 Surface and Volume Properties
  Accessible surface: 474.688  Positive charged surface: 313.696  Negative charged surface: 160.992  Volume: 267.875
  Hydrophobic surface: 422.372  Hydrophilic surface: 52.316
 
 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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MMs02649347
PUBCHEM-ZINC00278112