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CHEMDIV-ZINC06753112

 MMsINC code: MMs01016282
Type: Neutral
Formula: C17H18N2O2
SMILES:   O(Cc1nc2c(n1CC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C17H18N2O2/c1-3-19-16-10-5-4-9-15(16)18-17(19)12-21-14-8-6-7-13(11-14)20-2/h4-11H,3,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -3.72628  SlogP: 4.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794465  Sterimol/B1: 2.50057  Sterimol/B2: 3.45933  Sterimol/B3: 4.45306
  Sterimol/B4: 7.14464  Sterimol/L: 16.9355 
 
 Surface and Volume Properties
  Accessible surface: 537.435  Positive charged surface: 350.402  Negative charged surface: 187.033  Volume: 285.5
  Hydrophobic surface: 470.664  Hydrophilic surface: 66.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.