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CHEMBRIDGE-ZINC01622103

 MMsINC code: MMs00694792
Type: Neutral
Formula: C17H40N2+2
SMILES:   [N+](CCCCC[N+](CC)(CC)CC)(CC)(CC)CC
InChI:   InChI=1/C17H40N2/c1-7-18(8-2,9-3)16-14-13-15-17-19(10-4,11-5)12-6/h7-17H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.521 g/mol  logS: -1.69413  SlogP: 3.9097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583835  Sterimol/B1: 2.37485  Sterimol/B2: 2.92793  Sterimol/B3: 2.99789
  Sterimol/B4: 7.27273  Sterimol/L: 17.043 
 
 Surface and Volume Properties
  Accessible surface: 562.651  Positive charged surface: 437.071  Negative charged surface: 125.58  Volume: 334.25
  Hydrophobic surface: 402.493  Hydrophilic surface: 160.158
 
 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.