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CHEMBLOCK-ZINC03619792

 MMsINC code: MMs00538156
Type: Tautomer
Formula: C12H24N2+2
SMILES:   [NH3+]CC12CC3(CC(C1)CC(C2)C3)C[NH3+]
InChI:   InChI=1/C12H22N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-8,13-14H2/p+2/t9-,10+,11+,12-

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Potential Energy
Epot(MMFF94)=48.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -1.57641  SlogP: 0.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293798  Sterimol/B1: 2.27721  Sterimol/B2: 3.51842  Sterimol/B3: 4.21619
  Sterimol/B4: 6.21937  Sterimol/L: 11.0354 
 
 Surface and Volume Properties
  Accessible surface: 400.248  Positive charged surface: 372.174  Negative charged surface: 28.0741  Volume: 215.75
  Hydrophobic surface: 264.682  Hydrophilic surface: 135.566
 
 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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Parent related molecule:


MMs00538155
CHEMBLOCK-ZINC03619792