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PUBCHEM-ZINC03257124

MMsINC code: MMs03009878

Type: Neutral
Formula: C22H17F4N3O3
SMILES:   Fc1cc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)ccc1C
InChI:   InChI=1/C22H17F4N3O3/c1-13-7-8-16(11-18(13)23)28-19(30)12-32-21(31)17-6-3-9-27-20(17)29-15-5-2-4-14(10-15)22(24,25)26/h2-11H,12H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.388 g/mol  logS: -5.94848  SlogP: 5.39852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196316  Sterimol/B1: 2.83148  Sterimol/B2: 4.0201  Sterimol/B3: 5.56075
  Sterimol/B4: 6.22441  Sterimol/L: 21.4982 
 
 Surface and Volume Properties
  Accessible surface: 704.324  Positive charged surface: 363.567  Negative charged surface: 340.757  Volume: 376.5
  Hydrophobic surface: 507.26  Hydrophilic surface: 197.064
 
 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.