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PUBCHEM-ZINC04158157

 MMsINC code: MMs03094975
Type: Neutral
Formula: C27H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N1CCc2c(C1)cccc2)c1n2c(nc1)C=C(C=C
2)C
InChI:   InChI=1/C27H24F3N3O/c1-18-9-12-33-24(16-31-25(33)13-18)23(20-7-4-8-22(14-20)27(28,29)30)15-26(34)32-11-10-19-5-2-3-6-21(19)17-32/h2-9,12-14,16,23H,10-11,15,17H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.503 g/mol  logS: -5.73335  SlogP: 6.47427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105249  Sterimol/B1: 3.01551  Sterimol/B2: 4.05132  Sterimol/B3: 5.37594
  Sterimol/B4: 9.3607  Sterimol/L: 18.8305 
 
 Surface and Volume Properties
  Accessible surface: 728.197  Positive charged surface: 396.685  Negative charged surface: 331.511  Volume: 427.375
  Hydrophobic surface: 587.379  Hydrophilic surface: 140.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.