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NCID-ZINC05580825

MMsINC code: MMs02477859

Type: Neutral
Formula: C31H29F3N4O5
SMILES:   FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c(nc2
cc1)-c1ccccc1
InChI:   InChI=1/C31H29F3N4O5/c1-3-42-26(39)17-16-24(30(41)43-4-2)38-29(40)20-10-13-22(14-11-20)35-28-27(19-8-6-5-7-9-19)36-23-15-12-21(31(32,33)34)18-25(23)37-28/h5-15,18,24H,3-4,16-17H2,1-2H3,(H,35,37)(H,38,40)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=173.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.59 g/mol  logS: -7.76797  SlogP: 6.3755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224535  Sterimol/B1: 2.00353  Sterimol/B2: 4.13336  Sterimol/B3: 8.82302
  Sterimol/B4: 11.8766  Sterimol/L: 19.7884 
 
 Surface and Volume Properties
  Accessible surface: 949.533  Positive charged surface: 525.73  Negative charged surface: 420.533  Volume: 528.875
  Hydrophobic surface: 658.543  Hydrophilic surface: 290.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.