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CHEMSTAR-ZINC02755668

 MMsINC code: MMs01082159
Type: Neutral
Formula: C17H18N2O2
SMILES:   o1cccc1\C=C(/C=N/NC(=O)c1cc(C)c(cc1)C)\C
InChI:   InChI=1/C17H18N2O2/c1-12(9-16-5-4-8-21-16)11-18-19-17(20)15-7-6-13(2)14(3)10-15/h4-11H,1-3H3,(H,19,20)/b12-9+,18-11+

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Potential Energy
Epot(MMFF94)=88.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -4.76033  SlogP: 3.71554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509637  Sterimol/B1: 2.3199  Sterimol/B2: 2.51981  Sterimol/B3: 2.94438
  Sterimol/B4: 5.21952  Sterimol/L: 19.3818 
 
 Surface and Volume Properties
  Accessible surface: 567.864  Positive charged surface: 324.48  Negative charged surface: 243.384  Volume: 287.25
  Hydrophobic surface: 491.906  Hydrophilic surface: 75.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.