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PUBCHEM-ZINC05554891

 MMsINC code: MMs03305619
Type: Ionized
Formula: C22H50N2+2
SMILES:   [NH+](CCCCCCCCCC[NH+](CCC)CCC)(CCC)CCC
InChI:   InChI=1/C22H48N2/c1-5-17-23(18-6-2)21-15-13-11-9-10-12-14-16-22-24(19-7-3)20-8-4/h5-22H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.656 g/mol  logS: -4.32142  SlogP: 3.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171497  Sterimol/B1: 2.42111  Sterimol/B2: 3.03438  Sterimol/B3: 3.59704
  Sterimol/B4: 8.75457  Sterimol/L: 23.1255 
 
 Surface and Volume Properties
  Accessible surface: 823.561  Positive charged surface: 692.371  Negative charged surface: 131.19  Volume: 438.625
  Hydrophobic surface: 716.808  Hydrophilic surface: 106.753
 
 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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Parent related molecule:


MMs03305618
PUBCHEM-ZINC05554891