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PUBCHEM-ZINC03244132

MMsINC code: MMs03009363

Type: Neutral
Formula: C23H20F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC(C)c2ccccc2)=O)ccc1
InChI:   InChI=1/C23H20F3N3O3/c1-15(16-7-3-2-4-8-16)28-20(30)14-32-22(31)19-11-6-12-27-21(19)29-18-10-5-9-17(13-18)23(24,25)26/h2-13,15H,14H2,1H3,(H,27,29)(H,28,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.425 g/mol  logS: -5.76428  SlogP: 5.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337323  Sterimol/B1: 1.97204  Sterimol/B2: 5.4729  Sterimol/B3: 5.78254
  Sterimol/B4: 6.55689  Sterimol/L: 20.6651 
 
 Surface and Volume Properties
  Accessible surface: 729.069  Positive charged surface: 386.835  Negative charged surface: 342.234  Volume: 389.75
  Hydrophobic surface: 518.03  Hydrophilic surface: 211.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.