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PUBCHEM-ZINC00237135

 MMsINC code: MMs02643472
Type: Ionized
Formula: C13H20Cl2N2+2
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CC[NH+](CC1)CC
InChI:   InChI=1/C13H18Cl2N2/c1-2-16-5-7-17(8-6-16)10-11-3-4-12(14)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.223 g/mol  logS: -3.05007  SlogP: 0.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116378  Sterimol/B1: 2.41519  Sterimol/B2: 3.67978  Sterimol/B3: 4.38237
  Sterimol/B4: 5.78689  Sterimol/L: 15.5517 
 
 Surface and Volume Properties
  Accessible surface: 497.937  Positive charged surface: 310.745  Negative charged surface: 187.192  Volume: 267.375
  Hydrophobic surface: 434.457  Hydrophilic surface: 63.48
 
 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:


MMs02643471
PUBCHEM-ZINC00237135