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ACROSORGANICS-ZINC04759343

 MMsINC code: MMs00018552
Type: Neutral
Formula: C8H20N2+2
SMILES:   [NH+](C\C=C/C[NH+](C)C)(C)C
InChI:   InChI=1/C8H18N2/c1-9(2)7-5-6-8-10(3)4/h5-6H,7-8H2,1-4H3/p+2/b6-5-

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Potential Energy
Epot(MMFF94)=18.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: 0.15664  SlogP: -2.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684211  Sterimol/B1: 2.7558  Sterimol/B2: 3.08525  Sterimol/B3: 3.26217
  Sterimol/B4: 4.66705  Sterimol/L: 12.0153 
 
 Surface and Volume Properties
  Accessible surface: 398.806  Positive charged surface: 379.852  Negative charged surface: 18.9534  Volume: 182.5
  Hydrophobic surface: 263.147  Hydrophilic surface: 135.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00018553
ACROSORGANICS-ZINC04759343