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PUBCHEM-ZINC03216436

 MMsINC code: MMs03008236
Type: Neutral
Formula: C32H26F3N3O
SMILES:   FC(F)(F)c1cc(\N=C\c2c3c(n(c2-c2ccccc2)-c2ccccc2)cccc3)c(N2CC
OCC2)cc1
InChI:   InChI=1/C32H26F3N3O/c33-32(34,35)24-15-16-30(37-17-19-39-20-18-37)28(21-24)36-22-27-26-13-7-8-14-29(26)38(25-11-5-2-6-12-25)31(27)23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b36-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.574 g/mol  logS: -8.98801  SlogP: 8.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134182  Sterimol/B1: 2.55509  Sterimol/B2: 3.85585  Sterimol/B3: 5.97589
  Sterimol/B4: 10.6995  Sterimol/L: 17.0324 
 
 Surface and Volume Properties
  Accessible surface: 798.04  Positive charged surface: 440.932  Negative charged surface: 351.331  Volume: 490.75
  Hydrophobic surface: 664.516  Hydrophilic surface: 133.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.