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PUBCHEM-ZINC01998829

 MMsINC code: MMs02841320
Type: Neutral
Formula: C11H28N2O+2
SMILES:   O(CC[N+](CC)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C11H28N2O/c1-7-13(5,6)9-11-14-10-8-12(2,3)4/h7-11H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.358 g/mol  logS: 0.40459  SlogP: 0.8055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12335  Sterimol/B1: 2.27867  Sterimol/B2: 3.11424  Sterimol/B3: 3.55083
  Sterimol/B4: 5.21109  Sterimol/L: 13.0794 
 
 Surface and Volume Properties
  Accessible surface: 439.219  Positive charged surface: 417.277  Negative charged surface: 21.942  Volume: 241
  Hydrophobic surface: 331.139  Hydrophilic surface: 108.08
 
 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.