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ENAMINE-ZINC04924168

 MMsINC code: MMs01564829
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(C)c1cc(O)c(cc1)/C(=N/Nc1ccc(cc1C)C)/C
InChI:   InChI=1/C17H20N2O2/c1-11-5-8-16(12(2)9-11)19-18-13(3)15-7-6-14(21-4)10-17(15)20/h5-10,19-20H,1-4H3/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.63589  SlogP: 3.85374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092623  Sterimol/B1: 2.44009  Sterimol/B2: 2.51433  Sterimol/B3: 2.5754
  Sterimol/B4: 6.45964  Sterimol/L: 17.9059 
 
 Surface and Volume Properties
  Accessible surface: 551.917  Positive charged surface: 363.975  Negative charged surface: 187.942  Volume: 293.125
  Hydrophobic surface: 498.034  Hydrophilic surface: 53.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.