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PUBCHEM-ZINC01998822

 MMsINC code: MMs02841315
Type: Neutral
Formula: C16H38N2+2
SMILES:   [N+](CCCCCC[N+](CC)(CC)C)(CC)(CC)C
InChI:   InChI=1/C16H38N2/c1-7-17(5,8-2)15-13-11-12-14-16-18(6,9-3)10-4/h7-16H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.494 g/mol  logS: -1.24148  SlogP: 3.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484124  Sterimol/B1: 2.37465  Sterimol/B2: 3.03055  Sterimol/B3: 3.07903
  Sterimol/B4: 6.02337  Sterimol/L: 18.1945 
 
 Surface and Volume Properties
  Accessible surface: 560.467  Positive charged surface: 467.86  Negative charged surface: 92.6069  Volume: 318.625
  Hydrophobic surface: 417.824  Hydrophilic surface: 142.643
 
 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.