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PUBCHEM-ZINC04158335

 MMsINC code: MMs03095058
Type: Neutral
Formula: C33H30F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N(Cc1ccccc1)CCc1ccccc1)c1n2c(nc1)C
(=CC=C2)C
InChI:   InChI=1/C33H30F3N3O/c1-24-10-9-18-39-30(22-37-32(24)39)29(27-15-8-16-28(20-27)33(34,35)36)21-31(40)38(23-26-13-6-3-7-14-26)19-17-25-11-4-2-5-12-25/h2-16,18,20,22,29H,17,19,21,23H2,1H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.617 g/mol  logS: -7.0654  SlogP: 8.16087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928104  Sterimol/B1: 3.93765  Sterimol/B2: 5.35485  Sterimol/B3: 7.00745
  Sterimol/B4: 8.91761  Sterimol/L: 20.0991 
 
 Surface and Volume Properties
  Accessible surface: 837.457  Positive charged surface: 432.284  Negative charged surface: 405.173  Volume: 514.125
  Hydrophobic surface: 705.792  Hydrophilic surface: 131.665
 
 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: 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.