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PUBCHEM-ZINC04306015

 MMsINC code: MMs03112602
Type: Ionized
Formula: C14H28N8O2+2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCC[NH+](C)C)N1CC[NH+](CC1)C
InChI:   InChI=1/C14H26N8O2/c1-19(2)6-4-5-16-14-17-12(15)11(22(23)24)13(18-14)21-9-7-20(3)8-10-21/h4-10H2,1-3H3,(H3,15,16,17,18)/p+2

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Potential Energy
Epot(MMFF94)=52.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.432 g/mol  logS: -1.84459  SlogP: -2.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316197  Sterimol/B1: 2.54533  Sterimol/B2: 2.74443  Sterimol/B3: 4.12415
  Sterimol/B4: 7.96888  Sterimol/L: 18.9545 
 
 Surface and Volume Properties
  Accessible surface: 628.814  Positive charged surface: 551.79  Negative charged surface: 77.0238  Volume: 334.625
  Hydrophobic surface: 340.427  Hydrophilic surface: 288.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03112601
PUBCHEM-ZINC04306015