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PUBCHEM-ZINC06068274

 MMsINC code: MMs03521194
Type: Neutral
Formula: C12H28N2O2+2
SMILES:   O1CC[N+](CC1)(CCOCC[N+](C)(C)C)C
InChI:   InChI=1/C12H28N2O2/c1-13(2,3)5-9-15-10-6-14(4)7-11-16-12-8-14/h5-12H2,1-4H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: 0.44032  SlogP: 0.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145888  Sterimol/B1: 2.72116  Sterimol/B2: 3.62037  Sterimol/B3: 3.77852
  Sterimol/B4: 4.74827  Sterimol/L: 13.0178 
 
 Surface and Volume Properties
  Accessible surface: 453.711  Positive charged surface: 440.003  Negative charged surface: 13.7081  Volume: 255.125
  Hydrophobic surface: 366.698  Hydrophilic surface: 87.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.