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CHEMBRIDGE-ZINC04989082

 MMsINC code: MMs00821224
Type: Tautomer
Formula: C12H26N2+2
SMILES:   [NH+](CC1CCC=CC1)(CC[NH+](C)C)C
InChI:   InChI=1/C12H24N2/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12/h4-5,12H,6-11H2,1-3H3/p+2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -0.34759  SlogP: -0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129928  Sterimol/B1: 2.06477  Sterimol/B2: 2.96596  Sterimol/B3: 4.67059
  Sterimol/B4: 7.05649  Sterimol/L: 13.5102 
 
 Surface and Volume Properties
  Accessible surface: 471.882  Positive charged surface: 423.455  Negative charged surface: 48.4267  Volume: 242.875
  Hydrophobic surface: 351.111  Hydrophilic surface: 120.771
 
 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:


MMs00821223
CHEMBRIDGE-ZINC04989082