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PUBCHEM-ZINC03780932

 MMsINC code: MMs03075898
Type: Ionized
Formula: C13H36N4+4
SMILES:   [NH2+](CCC[NH2+]CCC[NH2+]CC)CCC[NH2+]CC
InChI:   InChI=1/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.459 g/mol  logS: 0.17953  SlogP: -3.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123203  Sterimol/B1: 2.12634  Sterimol/B2: 2.38394  Sterimol/B3: 2.3867
  Sterimol/B4: 3.73696  Sterimol/L: 24.6258 
 
 Surface and Volume Properties
  Accessible surface: 639.873  Positive charged surface: 584.444  Negative charged surface: 55.4285  Volume: 306
  Hydrophobic surface: 454.852  Hydrophilic surface: 185.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 0
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Parent related molecule:


MMs03075897
PUBCHEM-ZINC03780932