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PUBCHEM-ZINC00562462

 MMsINC code: MMs02703973
Type: Neutral
Formula: C17H21NO
SMILES:   o1c(C)c(cc1C)\C=N\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H21NO/c1-12-10-14(13(2)19-12)11-18-16-8-6-15(7-9-16)17(3,4)5/h6-11H,1-5H3/b18-11+

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Potential Energy
Epot(MMFF94)=65.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -5.55463  SlogP: 4.94454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429268  Sterimol/B1: 2.70839  Sterimol/B2: 3.209  Sterimol/B3: 3.50739
  Sterimol/B4: 5.49357  Sterimol/L: 16.8972 
 
 Surface and Volume Properties
  Accessible surface: 534.943  Positive charged surface: 334.476  Negative charged surface: 200.466  Volume: 279.625
  Hydrophobic surface: 460.553  Hydrophilic surface: 74.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.