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NCID-ZINC01571287

 MMsINC code: MMs02231432
Type: Neutral
Formula: C15H36N2+2
SMILES:   [N+](CCCCC[N+](CC)(CC)C)(CC)(CC)C
InChI:   InChI=1/C15H36N2/c1-7-16(5,8-2)14-12-11-13-15-17(6,9-3)10-4/h7-15H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.467 g/mol  logS: -1.03971  SlogP: 3.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612121  Sterimol/B1: 3.02283  Sterimol/B2: 3.06776  Sterimol/B3: 3.58268
  Sterimol/B4: 4.76518  Sterimol/L: 17.043 
 
 Surface and Volume Properties
  Accessible surface: 524.568  Positive charged surface: 436.696  Negative charged surface: 87.8724  Volume: 304
  Hydrophobic surface: 385.457  Hydrophilic surface: 139.111
 
 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.