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PUBCHEM-ZINC05885900

 MMsINC code: MMs03428952
Type: Ionized
Formula: C15H25Cl3N2+2
SMILES:   ClC(Cl)(Cl)C([NH2+]CC[N+](CC)(CC)C)c1ccccc1
InChI:   InChI=1/C15H24Cl3N2/c1-4-20(3,5-2)12-11-19-14(15(16,17)18)13-9-7-6-8-10-13/h6-10,14,19H,4-5,11-12H2,1-3H3/q+1/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.738 g/mol  logS: -3.93068  SlogP: 3.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141291  Sterimol/B1: 2.99936  Sterimol/B2: 3.53263  Sterimol/B3: 4.57837
  Sterimol/B4: 8.28549  Sterimol/L: 14.4594 
 
 Surface and Volume Properties
  Accessible surface: 573.715  Positive charged surface: 324.903  Negative charged surface: 248.811  Volume: 330.25
  Hydrophobic surface: 346.785  Hydrophilic surface: 226.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03428951
PUBCHEM-ZINC05885900