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ACROSORGANICS-ZINC04226735

 MMsINC code: MMs00016761
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH3+]CCC[NH+]1CCCCC1C
InChI:   InChI=1/C9H20N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-8,10H2,1H3/p+2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=24.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.41414  SlogP: -0.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876412  Sterimol/B1: 2.09542  Sterimol/B2: 2.70446  Sterimol/B3: 3.24377
  Sterimol/B4: 6.78961  Sterimol/L: 12.3302 
 
 Surface and Volume Properties
  Accessible surface: 398.548  Positive charged surface: 358.324  Negative charged surface: 40.2238  Volume: 190.25
  Hydrophobic surface: 285.761  Hydrophilic surface: 112.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  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:


MMs00016760
ACROSORGANICS-ZINC04226735