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PUBCHEM-ZINC03256519

 MMsINC code: MMs03009846
Type: Neutral
Formula: C23H20F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NCCc2ccccc2)=O)ccc1
InChI:   InChI=1/C23H20F3N3O3/c24-23(25,26)17-8-4-9-18(14-17)29-21-19(10-5-12-28-21)22(31)32-15-20(30)27-13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.425 g/mol  logS: -5.49854  SlogP: 4.67117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225565  Sterimol/B1: 3.51929  Sterimol/B2: 3.86191  Sterimol/B3: 5.71057
  Sterimol/B4: 6.25458  Sterimol/L: 23.0215 
 
 Surface and Volume Properties
  Accessible surface: 741.02  Positive charged surface: 404.492  Negative charged surface: 336.528  Volume: 389.875
  Hydrophobic surface: 535.822  Hydrophilic surface: 205.198
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.