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PUBCHEM-ZINC05839411

 MMsINC code: MMs03409862
Type: Ionized
Formula: C20H43N7+2
SMILES:   [NH+](CCCCNc1nc(nc(N)c1)NCCCC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C20H41N7/c1-5-26(6-2)15-11-9-13-22-19-17-18(21)24-20(25-19)23-14-10-12-16-27(7-3)8-4/h17H,5-16H2,1-4H3,(H4,21,22,23,24,25)/p+2

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Potential Energy
Epot(MMFF94)=-15.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.613 g/mol  logS: -2.68872  SlogP: 0.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298725  Sterimol/B1: 2.29852  Sterimol/B2: 2.53841  Sterimol/B3: 6.46834
  Sterimol/B4: 7.24041  Sterimol/L: 24.631 
 
 Surface and Volume Properties
  Accessible surface: 818.382  Positive charged surface: 681.731  Negative charged surface: 136.652  Volume: 432.75
  Hydrophobic surface: 541.305  Hydrophilic surface: 277.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs03409861
PUBCHEM-ZINC05839411