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PUBCHEM-ZINC06147361

 MMsINC code: MMs03563675
Type: Neutral
Formula: C27H15F3N4O3
SMILES:   FC(F)(F)c1cc(N2C(=O)c3c4c(cccc4c(cc3)C(=O)Nc3[nH]c4c(n3)cccc
4)C2=O)ccc1
InChI:   InChI=1/C27H15F3N4O3/c28-27(29,30)14-5-3-6-15(13-14)34-24(36)18-8-4-7-16-17(11-12-19(22(16)18)25(34)37)23(35)33-26-31-20-9-1-2-10-21(20)32-26/h1-13H,(H2,31,32,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.436 g/mol  logS: -9.68445  SlogP: 6.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266847  Sterimol/B1: 4.02087  Sterimol/B2: 4.4208  Sterimol/B3: 4.82213
  Sterimol/B4: 5.17982  Sterimol/L: 22.9135 
 
 Surface and Volume Properties
  Accessible surface: 726.247  Positive charged surface: 327.795  Negative charged surface: 386.541  Volume: 416
  Hydrophobic surface: 477.233  Hydrophilic surface: 249.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.