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ENAMINE-ZINC03244102

 MMsINC code: MMs01326543
Type: Neutral
Formula: C22H18F3N3O4
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2cc(OC)ccc2)=O)ccc1
InChI:   InChI=1/C22H18F3N3O4/c1-31-17-8-3-7-16(12-17)27-19(29)13-32-21(30)18-9-4-10-26-20(18)28-15-6-2-5-14(11-15)22(23,24)25/h2-12H,13H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.397 g/mol  logS: -5.54341  SlogP: 4.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173264  Sterimol/B1: 2.38166  Sterimol/B2: 4.3818  Sterimol/B3: 4.79784
  Sterimol/B4: 7.16037  Sterimol/L: 22.3309 
 
 Surface and Volume Properties
  Accessible surface: 715.183  Positive charged surface: 404.551  Negative charged surface: 310.632  Volume: 379.125
  Hydrophobic surface: 509.891  Hydrophilic surface: 205.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.