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ASINEX-ZINC04612810

 MMsINC code: MMs00356176
Type: Tautomer
Formula: C15H32N2+2
SMILES:   [NH+](CCC[NH2+]CC1C(CC(=CC1C)C)C)(C)C
InChI:   InChI=1/C15H30N2/c1-12-9-13(2)15(14(3)10-12)11-16-7-6-8-17(4)5/h9,13-16H,6-8,10-11H2,1-5H3/p+2/t13-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=39.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -1.77925  SlogP: 0.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507131  Sterimol/B1: 2.054  Sterimol/B2: 2.5664  Sterimol/B3: 4.78973
  Sterimol/B4: 6.25238  Sterimol/L: 17.3118 
 
 Surface and Volume Properties
  Accessible surface: 548.272  Positive charged surface: 477.253  Negative charged surface: 71.0186  Volume: 293.75
  Hydrophobic surface: 427.723  Hydrophilic surface: 120.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00356175
ASINEX-ZINC04612810