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NCID-ZINC01594959

 MMsINC code: MMs02249312
Type: Neutral
Formula: C16H34N2+2
SMILES:   [N+]1(CCC[N+]2(CCCCCCC2)CC1)(CC)CC
InChI:   InChI=1/C16H34N2/c1-3-17(4-2)13-10-14-18(16-15-17)11-8-6-5-7-9-12-18/h3-16H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=316.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.462 g/mol  logS: -1.60173  SlogP: 3.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194952  Sterimol/B1: 2.505  Sterimol/B2: 3.43042  Sterimol/B3: 4.39984
  Sterimol/B4: 5.70286  Sterimol/L: 12.3226 
 
 Surface and Volume Properties
  Accessible surface: 471.121  Positive charged surface: 386.019  Negative charged surface: 85.1016  Volume: 288.125
  Hydrophobic surface: 405.654  Hydrophilic surface: 65.467
 
 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.