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ACROSORGANICS-ZINC02567876

 MMsINC code: MMs00014483
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-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4367 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: 0.14173  Sterimol/B1: 2.24956  Sterimol/B2: 3.11467  Sterimol/B3: 3.48126
  Sterimol/B4: 6.43347  Sterimol/L: 12.1377 
 
 Surface and Volume Properties
  Accessible surface: 390.025  Positive charged surface: 350.826  Negative charged surface: 39.1985  Volume: 190.625
  Hydrophobic surface: 274.356  Hydrophilic surface: 115.669
 
 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:


MMs00014482
ACROSORGANICS-ZINC02567876