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MAYBRIDGE-ZINC00098150

 MMsINC code: MMs02131285
Type: Tautomer
Formula: C18H18N2O
SMILES:   Oc1cc(cc(C)c1/C(=N\Cc1ccc(cc1)C#N)/C)C
InChI:   InChI=1/C18H18N2O/c1-12-8-13(2)18(17(21)9-12)14(3)20-11-16-6-4-15(10-19)5-7-16/h4-9,21H,11H2,1-3H3/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -4.49664  SlogP: 4.15632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101499  Sterimol/B1: 2.7743  Sterimol/B2: 3.51467  Sterimol/B3: 4.43399
  Sterimol/B4: 6.11053  Sterimol/L: 16.5702 
 
 Surface and Volume Properties
  Accessible surface: 542.298  Positive charged surface: 316.987  Negative charged surface: 225.311  Volume: 291.375
  Hydrophobic surface: 413.387  Hydrophilic surface: 128.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02131284
MAYBRIDGE-ZINC00098150