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NCID-ZINC01594963

 MMsINC code: MMs02249316
Type: Neutral
Formula: C17H36N2+2
SMILES:   [N+]1(CCC[N+]2(CCCCCCCC2)CC1)(CC)CC
InChI:   InChI=1/C17H36N2/c1-3-18(4-2)14-11-15-19(17-16-18)12-9-7-5-6-8-10-13-19/h3-17H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=434.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.489 g/mol  logS: -2.11695  SlogP: 3.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143531  Sterimol/B1: 2.60303  Sterimol/B2: 2.89942  Sterimol/B3: 4.1779
  Sterimol/B4: 6.26011  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 495.074  Positive charged surface: 412.739  Negative charged surface: 82.3353  Volume: 301.5
  Hydrophobic surface: 424.956  Hydrophilic surface: 70.118
 
 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.