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ENAMINE-ZINC03141785

 MMsINC code: MMs01291216
Type: Neutral
Formula: C17H17FN2O2
SMILES:   Fc1ccc(cc1)\C=N\NC(=O)COc1cc(cc(c1)C)C
InChI:   InChI=1/C17H17FN2O2/c1-12-7-13(2)9-16(8-12)22-11-17(21)20-19-10-14-3-5-15(18)6-4-14/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.333 g/mol  logS: -4.85779  SlogP: 2.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445666  Sterimol/B1: 2.08103  Sterimol/B2: 2.51242  Sterimol/B3: 2.51596
  Sterimol/B4: 7.22111  Sterimol/L: 19.4638 
 
 Surface and Volume Properties
  Accessible surface: 590.204  Positive charged surface: 345.231  Negative charged surface: 244.974  Volume: 291.625
  Hydrophobic surface: 495.207  Hydrophilic surface: 94.997
 
 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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Ions/Tautomers related molecules: no related molecules available.