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ENAMINE-ZINC03556035

 MMsINC code: MMs01506396
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C(=O)c1ccc(N(C)C)cc1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C17H16N2O2/c1-19(2)16-9-7-15(8-10-16)17(20)21-12-14-5-3-13(11-18)4-6-14/h3-10H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.81285  SlogP: 3.24768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040333  Sterimol/B1: 3.62944  Sterimol/B2: 3.62985  Sterimol/B3: 4.63729
  Sterimol/B4: 4.8194  Sterimol/L: 18.1023 
 
 Surface and Volume Properties
  Accessible surface: 553.843  Positive charged surface: 353.83  Negative charged surface: 200.013  Volume: 282.5
  Hydrophobic surface: 431.299  Hydrophilic surface: 122.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.