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PUBCHEM-ZINC05885900

 MMsINC code: MMs03428951
Type: Neutral
Formula: C15H24Cl3N2+
SMILES:   ClC(Cl)(Cl)C(NCC[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/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.73 g/mol  logS: -3.95507  SlogP: 4.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131846  Sterimol/B1: 2.73175  Sterimol/B2: 3.82225  Sterimol/B3: 4.10379
  Sterimol/B4: 8.25728  Sterimol/L: 13.975 
 
 Surface and Volume Properties
  Accessible surface: 554.811  Positive charged surface: 306.631  Negative charged surface: 248.18  Volume: 317.25
  Hydrophobic surface: 331.327  Hydrophilic surface: 223.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs03428952
PUBCHEM-ZINC05885900