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PUBCHEM-ZINC05847873

 MMsINC code: MMs03414854
Type: Ionized
Formula: C22H54N8+4
SMILES:   [NH2+]1CCCNCC[NH2+]CCCN(CC1)CC[NH+]1CCCNCC[NH2+]CCCNCC1
InChI:   InChI=1/C22H50N8/c1-5-23-11-13-25-9-3-17-29(19-15-27-7-1)21-22-30-18-4-10-26-14-12-24-6-2-8-28-16-20-30/h23-28H,1-22H2/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.73 g/mol  logS: 1.00484  SlogP: -5.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168661  Sterimol/B1: 3.33749  Sterimol/B2: 4.46542  Sterimol/B3: 5.73495
  Sterimol/B4: 7.83539  Sterimol/L: 17.9781 
 
 Surface and Volume Properties
  Accessible surface: 746.761  Positive charged surface: 715.889  Negative charged surface: 30.8718  Volume: 490.25
  Hydrophobic surface: 552.305  Hydrophilic surface: 194.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03414853
PUBCHEM-ZINC05847873