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CHEMDIV-ZINC00189901

 MMsINC code: MMs00837221
Type: Tautomer
Formula: C15H28N2+2
SMILES:   [NH+]12C(C3C(CC4[NH+](C3)CCCC4)C1)CCCC2
InChI:   InChI=1/C15H26N2/c1-3-7-16-11-14-12(9-13(16)5-1)10-17-8-4-2-6-15(14)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -1.49795  SlogP: -0.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187429  Sterimol/B1: 2.77536  Sterimol/B2: 4.24661  Sterimol/B3: 4.36171
  Sterimol/B4: 4.95766  Sterimol/L: 12.5792 
 
 Surface and Volume Properties
  Accessible surface: 460.62  Positive charged surface: 419.423  Negative charged surface: 41.1968  Volume: 262.5
  Hydrophobic surface: 428.573  Hydrophilic surface: 32.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs00837220
CHEMDIV-ZINC00189901