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ENAMINE-ZINC03277073

 MMsINC code: MMs01345808
Type: Neutral
Formula: C22H18FN3O4
SMILES:   Fc1cc(ccc1)C1C2=C(NC(=C)C1C(OCc1ccccc1)=O)NC(=O)NC2=O
InChI:   InChI=1/C22H18FN3O4/c1-12-16(21(28)30-11-13-6-3-2-4-7-13)17(14-8-5-9-15(23)10-14)18-19(24-12)25-22(29)26-20(18)27/h2-10,16-17H,1,11H2,(H3,24,25,26,27,29)/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.401 g/mol  logS: -5.18642  SlogP: 2.7032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140906  Sterimol/B1: 2.50581  Sterimol/B2: 3.79282  Sterimol/B3: 6.28896
  Sterimol/B4: 7.7652  Sterimol/L: 16.455 
 
 Surface and Volume Properties
  Accessible surface: 641.455  Positive charged surface: 360.596  Negative charged surface: 280.859  Volume: 357.5
  Hydrophobic surface: 427.339  Hydrophilic surface: 214.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.