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CHEMBRIDGE-ZINC03680925

 MMsINC code: MMs00754119
Type: Tautomer
Formula: C17H34N2
SMILES:   N(CCC=1C(CCCC=1C)(C)C)(CCN(C)C)CC
InChI:   InChI=1/C17H34N2/c1-7-19(14-13-18(5)6)12-10-16-15(2)9-8-11-17(16,3)4/h7-14H2,1-6H3

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Potential Energy
Epot(MMFF94)=82.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.473 g/mol  logS: -3.04172  SlogP: 3.7866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121351  Sterimol/B1: 2.56541  Sterimol/B2: 3.19685  Sterimol/B3: 5.01034
  Sterimol/B4: 7.81247  Sterimol/L: 14.6533 
 
 Surface and Volume Properties
  Accessible surface: 559.949  Positive charged surface: 457.184  Negative charged surface: 102.765  Volume: 317.375
  Hydrophobic surface: 499.213  Hydrophilic surface: 60.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00754118
CHEMBRIDGE-ZINC03680925