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PUBCHEM-ZINC02019810

 MMsINC code: MMs02855415
Type: Neutral
Formula: C16H38N2+2
SMILES:   [N+](CCCCCC[N+](CCC)(C)C)(CCC)(C)C
InChI:   InChI=1/C16H38N2/c1-7-13-17(3,4)15-11-9-10-12-16-18(5,6)14-8-2/h7-16H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.494 g/mol  logS: -0.9906  SlogP: 3.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375819  Sterimol/B1: 2.42434  Sterimol/B2: 3.57413  Sterimol/B3: 3.57563
  Sterimol/B4: 4.01033  Sterimol/L: 20.7907 
 
 Surface and Volume Properties
  Accessible surface: 583.554  Positive charged surface: 518.848  Negative charged surface: 64.7058  Volume: 317.875
  Hydrophobic surface: 463.495  Hydrophilic surface: 120.059
 
 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.