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PUBCHEM-ZINC03224455

 MMsINC code: MMs03008579
Type: Neutral
Formula: C25H23F3N4O4
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccc(N3CCOCC3)cc2)=O)ccc1
InChI:   InChI=1/C25H23F3N4O4/c26-25(27,28)17-3-1-4-19(15-17)31-23-21(5-2-10-29-23)24(34)36-16-22(33)30-18-6-8-20(9-7-18)32-11-13-35-14-12-32/h1-10,15H,11-14,16H2,(H,29,31)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.477 g/mol  logS: -5.71192  SlogP: 4.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139806  Sterimol/B1: 3.02349  Sterimol/B2: 3.72295  Sterimol/B3: 5.42425
  Sterimol/B4: 6.05156  Sterimol/L: 24.0082 
 
 Surface and Volume Properties
  Accessible surface: 790.243  Positive charged surface: 481.837  Negative charged surface: 308.406  Volume: 434.375
  Hydrophobic surface: 565.119  Hydrophilic surface: 225.124
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.