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PUBCHEM-ZINC02013971

 MMsINC code: MMs02850820
Type: Ionized
Formula: C8H19N2O2+
SMILES:   O=C([O-])C([NH2+]CCC[NH+](C)C)C
InChI:   InChI=1/C8H18N2O2/c1-7(8(11)12)9-5-4-6-10(2)3/h7,9H,4-6H2,1-3H3,(H,11,12)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=24.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: 0.00814  SlogP: -3.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743783  Sterimol/B1: 2.39938  Sterimol/B2: 2.74541  Sterimol/B3: 3.86824
  Sterimol/B4: 4.45891  Sterimol/L: 13.3941 
 
 Surface and Volume Properties
  Accessible surface: 416.119  Positive charged surface: 333.047  Negative charged surface: 83.0718  Volume: 190.25
  Hydrophobic surface: 239.302  Hydrophilic surface: 176.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02850819
PUBCHEM-ZINC02013971