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CHEMBRIDGE-ZINC04638379

 MMsINC code: MMs00773901
Type: Neutral
Formula: C17H21NO2
SMILES:   OC=1CC(CC(=O)C=1\C=N\C(C)c1ccccc1)(C)C
InChI:   InChI=1/C17H21NO2/c1-12(13-7-5-4-6-8-13)18-11-14-15(19)9-17(2,3)10-16(14)20/h4-8,11-12,19H,9-10H2,1-3H3/b18-11+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.4787  SlogP: 4.1151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1116  Sterimol/B1: 2.31576  Sterimol/B2: 2.3432  Sterimol/B3: 5.20903
  Sterimol/B4: 6.56939  Sterimol/L: 14.6931 
 
 Surface and Volume Properties
  Accessible surface: 527.65  Positive charged surface: 332.222  Negative charged surface: 195.428  Volume: 280.875
  Hydrophobic surface: 399.804  Hydrophilic surface: 127.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.