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PUBCHEM-ZINC00237135

 MMsINC code: MMs02643471
Type: Neutral
Formula: C13H18Cl2N2
SMILES:   Clc1cc(Cl)ccc1CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.207 g/mol  logS: -3.09885  SlogP: 3.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120399  Sterimol/B1: 2.45926  Sterimol/B2: 3.59084  Sterimol/B3: 3.92054
  Sterimol/B4: 5.97488  Sterimol/L: 14.7084 
 
 Surface and Volume Properties
  Accessible surface: 486.657  Positive charged surface: 298.233  Negative charged surface: 188.423  Volume: 260.75
  Hydrophobic surface: 456.75  Hydrophilic surface: 29.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02643472
PUBCHEM-ZINC00237135