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NCID-ZINC01703026

 MMsINC code: MMs02332188
Type: Tautomer
Formula: C8H20N2+2
SMILES:   [NH3+]C1CC(CC([NH3+])C1)(C)C
InChI:   InChI=1/C8H18N2/c1-8(2)4-6(9)3-7(10)5-8/h6-7H,3-5,9-10H2,1-2H3/p+2/t6-,7+

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Potential Energy
Epot(MMFF94)=34.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.91084  SlogP: -0.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319933  Sterimol/B1: 2.54968  Sterimol/B2: 4.53959  Sterimol/B3: 4.63406
  Sterimol/B4: 4.63914  Sterimol/L: 8.8115 
 
 Surface and Volume Properties
  Accessible surface: 357.575  Positive charged surface: 314.711  Negative charged surface: 42.8633  Volume: 172.625
  Hydrophobic surface: 190.343  Hydrophilic surface: 167.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02332187
NCID-ZINC01703026