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ASINEX-ZINC00668385

 MMsINC code: MMs00147261
Type: Neutral
Formula: C26H27F3N2O3
SMILES:   FC(F)(F)C(=O)N1c2c(NC3=C(C1c1ccc(OC(C)C)cc1)C(=O)CC(C3)(C)C)
cccc2
InChI:   InChI=1/C26H27F3N2O3/c1-15(2)34-17-11-9-16(10-12-17)23-22-19(13-25(3,4)14-21(22)32)30-18-7-5-6-8-20(18)31(23)24(33)26(27,28)29/h5-12,15,23,30H,13-14H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.507 g/mol  logS: -7.03917  SlogP: 6.6945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219678  Sterimol/B1: 4.38309  Sterimol/B2: 4.85542  Sterimol/B3: 5.60545
  Sterimol/B4: 6.71936  Sterimol/L: 15.354 
 
 Surface and Volume Properties
  Accessible surface: 680.484  Positive charged surface: 396.72  Negative charged surface: 283.764  Volume: 426.25
  Hydrophobic surface: 448  Hydrophilic surface: 232.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.