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PUBCHEM-ZINC05419484

 MMsINC code: MMs03263291
Type: Neutral
Formula: C13H14Cl3N2+
SMILES:   Clc1cc(-n2c(c[n+](C(C)C)c2Cl)C)ccc1Cl
InChI:   InChI=1/C13H14Cl3N2/c1-8(2)17-7-9(3)18(13(17)16)10-4-5-11(14)12(15)6-10/h4-8H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.628 g/mol  logS: -5.34901  SlogP: 4.70982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123102  Sterimol/B1: 2.36271  Sterimol/B2: 2.56256  Sterimol/B3: 5.07204
  Sterimol/B4: 6.91919  Sterimol/L: 14.5697 
 
 Surface and Volume Properties
  Accessible surface: 506.96  Positive charged surface: 236.454  Negative charged surface: 270.506  Volume: 268.125
  Hydrophobic surface: 453.768  Hydrophilic surface: 53.192
 
 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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Ions/Tautomers related molecules: no related molecules available.