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PUBCHEM-ZINC04975912

 MMsINC code: MMs03186953
Type: Ionized
Formula: C22H50N2+2
SMILES:   [NH+](CCCCCC[NH+](CCCC)CCCC)(CCCC)CCCC
InChI:   InChI=1/C22H48N2/c1-5-9-17-23(18-10-6-2)21-15-13-14-16-22-24(19-11-7-3)20-12-8-4/h5-22H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8557 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: 0.0324358  Sterimol/B1: 2.50354  Sterimol/B2: 2.74288  Sterimol/B3: 4.10158
  Sterimol/B4: 10.792  Sterimol/L: 18.8287 
 
 Surface and Volume Properties
  Accessible surface: 830.753  Positive charged surface: 700.591  Negative charged surface: 130.163  Volume: 438.25
  Hydrophobic surface: 719.823  Hydrophilic surface: 110.93
 
 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:


MMs03186952
PUBCHEM-ZINC04975912