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PUBCHEM-ZINC03244104

 MMsINC code: MMs03009358
Type: Neutral
Formula: C23H20F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccc(cc2C)C)=O)ccc1
InChI:   InChI=1/C23H20F3N3O3/c1-14-8-9-19(15(2)11-14)29-20(30)13-32-22(31)18-7-4-10-27-21(18)28-17-6-3-5-16(12-17)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.425 g/mol  logS: -6.12742  SlogP: 5.56784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109603  Sterimol/B1: 2.75892  Sterimol/B2: 3.54759  Sterimol/B3: 5.72557
  Sterimol/B4: 6.15785  Sterimol/L: 21.5361 
 
 Surface and Volume Properties
  Accessible surface: 725.603  Positive charged surface: 396.189  Negative charged surface: 329.414  Volume: 390.625
  Hydrophobic surface: 536.242  Hydrophilic surface: 189.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.