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ENAMINE-ZINC03163521

 MMsINC code: MMs01291771
Type: Neutral
Formula: C22H16FN3O3
SMILES:   Fc1ccc(cc1)C(=O)NN=C1C=CC(=NOC(=O)\C=C\c2ccccc2)C=C1
InChI:   InChI=1/C22H16FN3O3/c23-18-9-7-17(8-10-18)22(28)25-24-19-11-13-20(14-12-19)26-29-21(27)15-6-16-4-2-1-3-5-16/h1-15H,(H,25,28)/b15-6+,24-19-,26-20-

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Potential Energy
Epot(MMFF94)=147.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.386 g/mol  logS: -6.65291  SlogP: 3.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.70921e-07  Sterimol/B1: 2.09767  Sterimol/B2: 2.1035  Sterimol/B3: 3.12675
  Sterimol/B4: 8.76324  Sterimol/L: 22.4855 
 
 Surface and Volume Properties
  Accessible surface: 692.876  Positive charged surface: 312.472  Negative charged surface: 380.404  Volume: 362.125
  Hydrophobic surface: 568.149  Hydrophilic surface: 124.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.