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ASINEX-ZINC00842026

 MMsINC code: MMs00188292
Type: Neutral
Formula: C26H18F3NO2
SMILES:   FC(F)(F)c1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C)C2=O)ccc1
InChI:   InChI=1/C26H18F3NO2/c1-25-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)25)21-22(25)24(32)30(23(21)31)15-8-6-7-14(13-15)26(27,28)29/h2-13,20-22H,1H3/t20-,21-,22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.429 g/mol  logS: -6.75452  SlogP: 5.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220143  Sterimol/B1: 2.35534  Sterimol/B2: 4.26705  Sterimol/B3: 6.83138
  Sterimol/B4: 7.37529  Sterimol/L: 15.6972 
 
 Surface and Volume Properties
  Accessible surface: 623.227  Positive charged surface: 283.264  Negative charged surface: 339.963  Volume: 376
  Hydrophobic surface: 453.335  Hydrophilic surface: 169.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.