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PUBCHEM-ZINC04239798

 MMsINC code: MMs03107024
Type: Neutral
Formula: C27H24F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1cc(ccc1C
)C
InChI:   InChI=1/C27H24F3N3O2/c1-17-10-11-18(2)24(12-17)33-25(15-23(32-33)20-7-5-9-22(14-20)35-3)26(34)31-16-19-6-4-8-21(13-19)27(28,29)30/h4-15H,16H2,1-3H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.502 g/mol  logS: -7.74224  SlogP: 6.69144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984082  Sterimol/B1: 2.39759  Sterimol/B2: 2.49736  Sterimol/B3: 6.41336
  Sterimol/B4: 12.4996  Sterimol/L: 18.3796 
 
 Surface and Volume Properties
  Accessible surface: 784.057  Positive charged surface: 427.784  Negative charged surface: 356.274  Volume: 443.375
  Hydrophobic surface: 624.925  Hydrophilic surface: 159.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.