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PUBCHEM-ZINC03796660

 MMsINC code: MMs03076453
Type: Ionized
Formula: C20H49N8+3
SMILES:   [NH2+]1CC(C[NH2+]CCNCCCNCC1)C1CNCCNCCC[NH2+]CCNC1
InChI:   InChI=1/C20H46N8/c1-3-21-7-11-25-15-19(16-26-12-8-22-4-1)20-17-27-13-9-23-5-2-6-24-10-14-28-18-20/h19-28H,1-18H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.668 g/mol  logS: 1.49323  SlogP: -5.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386483  Sterimol/B1: 2.55145  Sterimol/B2: 5.42695  Sterimol/B3: 5.99903
  Sterimol/B4: 7.38427  Sterimol/L: 13.692 
 
 Surface and Volume Properties
  Accessible surface: 629.351  Positive charged surface: 610.412  Negative charged surface: 18.9391  Volume: 442.125
  Hydrophobic surface: 506.67  Hydrophilic surface: 122.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs03076452
PUBCHEM-ZINC03796660