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PUBCHEM-ZINC01844078

 MMsINC code: MMs02822976
Type: Neutral
Formula: C12H28N2+2
SMILES:   [N+](CC\C=C\CC[N+](C)(C)C)(C)(C)C
InChI:   InChI=1/C12H28N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-8H,9-12H2,1-6H3/q+2/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: 0.60478  SlogP: 1.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786009  Sterimol/B1: 1.969  Sterimol/B2: 3.43172  Sterimol/B3: 3.71727
  Sterimol/B4: 4.85553  Sterimol/L: 14.6016 
 
 Surface and Volume Properties
  Accessible surface: 486.202  Positive charged surface: 458.658  Negative charged surface: 27.544  Volume: 244.75
  Hydrophobic surface: 354.002  Hydrophilic surface: 132.2
 
 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.