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ASINEX-ZINC00300042

 MMsINC code: MMs00113434
Type: Tautomer
Formula: C14H28N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(C)C)CC1CCC=CC1
InChI:   InChI=1/C14H26N2/c1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-4,13-14H,5-12H2,1-2H3/p+2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.15085  SlogP: -0.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102829  Sterimol/B1: 2.12021  Sterimol/B2: 4.02703  Sterimol/B3: 4.07741
  Sterimol/B4: 4.81453  Sterimol/L: 14.9492 
 
 Surface and Volume Properties
  Accessible surface: 489.781  Positive charged surface: 404.815  Negative charged surface: 84.9669  Volume: 266.75
  Hydrophobic surface: 387.197  Hydrophilic surface: 102.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00113433
ASINEX-ZINC00300042