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CHEMBRIDGE-ZINC04996979

 MMsINC code: MMs00824187
Type: Ionized
Formula: C11H26N4O2+2
SMILES:   O=C(NCCC[NH2+]CCCC[NH+](C)C)\C=N/O
InChI:   InChI=1/C11H24N4O2/c1-15(2)9-4-3-6-12-7-5-8-13-11(16)10-14-17/h10,12,17H,3-9H2,1-2H3,(H,13,16)/p+2/b14-10-

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Potential Energy
Epot(MMFF94)=33.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.355 g/mol  logS: 0.16776  SlogP: -2.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341137  Sterimol/B1: 2.3814  Sterimol/B2: 3.32584  Sterimol/B3: 3.75613
  Sterimol/B4: 4.79632  Sterimol/L: 19.0338 
 
 Surface and Volume Properties
  Accessible surface: 555.146  Positive charged surface: 479.791  Negative charged surface: 75.3553  Volume: 265.375
  Hydrophobic surface: 323.141  Hydrophilic surface: 232.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00824186
CHEMBRIDGE-ZINC04996979