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ASINEX-ZINC03159017

 MMsINC code: MMs00287338
Type: Neutral
Formula: C16H36N2+2
SMILES:   [N+](CCCCC[N+](C)(C)C)(C)(C)C1CCCCC1
InChI:   InChI=1/C16H36N2/c1-17(2,3)14-10-7-11-15-18(4,5)16-12-8-6-9-13-16/h16H,6-15H2,1-5H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.478 g/mol  logS: -1.20201  SlogP: 3.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569596  Sterimol/B1: 2.57005  Sterimol/B2: 3.007  Sterimol/B3: 4.05562
  Sterimol/B4: 5.49564  Sterimol/L: 17.2375 
 
 Surface and Volume Properties
  Accessible surface: 545.598  Positive charged surface: 505.195  Negative charged surface: 40.4031  Volume: 306.125
  Hydrophobic surface: 455.667  Hydrophilic surface: 89.931
 
 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.