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PUBCHEM-ZINC01999142

 MMsINC code: MMs02841614
Type: Neutral
Formula: C13H32N2O+2
SMILES:   O(CC[N+](CC)(CC)C)CC[N+](CC)(C)C
InChI:   InChI=1/C13H32N2O/c1-7-14(4,5)10-12-16-13-11-15(6,8-2)9-3/h7-13H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.412 g/mol  logS: -0.24983  SlogP: 1.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163972  Sterimol/B1: 2.15197  Sterimol/B2: 3.51931  Sterimol/B3: 4.19249
  Sterimol/B4: 5.76003  Sterimol/L: 12.7421 
 
 Surface and Volume Properties
  Accessible surface: 477.195  Positive charged surface: 415.503  Negative charged surface: 61.692  Volume: 273.75
  Hydrophobic surface: 356.718  Hydrophilic surface: 120.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.