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NCID-ZINC01627929

 MMsINC code: MMs02273823
Type: Neutral
Formula: C26H23F3N4O3
SMILES:   FC(F)(F)c1cc(NC(=O)C)c2nc(NCc3cc(OC)c(OC)cc3)c(nc2c1)-c1cccc
c1
InChI:   InChI=1/C26H23F3N4O3/c1-15(34)31-19-12-18(26(27,28)29)13-20-24(19)33-25(23(32-20)17-7-5-4-6-8-17)30-14-16-9-10-21(35-2)22(11-16)36-3/h4-13H,14H2,1-3H3,(H,30,33)(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.489 g/mol  logS: -6.32164  SlogP: 6.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101066  Sterimol/B1: 2.08021  Sterimol/B2: 3.64603  Sterimol/B3: 5.86362
  Sterimol/B4: 12.2674  Sterimol/L: 19.0535 
 
 Surface and Volume Properties
  Accessible surface: 793.742  Positive charged surface: 472.713  Negative charged surface: 317.254  Volume: 439
  Hydrophobic surface: 580.883  Hydrophilic surface: 212.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.