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CHEMBRIDGE-ZINC02489720

 MMsINC code: MMs00710663
Type: Tautomer
Formula: C12H24N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C)CC1CCC=CC1
InChI:   InChI=1/C12H22N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-3,12H,4-11H2,1H3/p+2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -0.49643  SlogP: -1.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104752  Sterimol/B1: 3.03999  Sterimol/B2: 3.23032  Sterimol/B3: 3.53297
  Sterimol/B4: 4.42012  Sterimol/L: 13.8742 
 
 Surface and Volume Properties
  Accessible surface: 445.299  Positive charged surface: 395.285  Negative charged surface: 50.0141  Volume: 230.125
  Hydrophobic surface: 347.842  Hydrophilic surface: 97.457
 
 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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MMs00710662
CHEMBRIDGE-ZINC02489720