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PUBCHEM-ZINC06407969

 MMsINC code: MMs03711590
Type: Neutral
Formula: C26H22FN3O3
SMILES:   Fc1ccccc1COc1c(OC)cc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C26H22FN3O3/c1-16-8-9-21-22(10-16)30-26(29-21)19(14-28)11-17-12-23(31-2)25(24(13-17)32-3)33-15-18-6-4-5-7-20(18)27/h4-13H,15H2,1-3H3,(H,29,30)/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.478 g/mol  logS: -6.95858  SlogP: 5.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279226  Sterimol/B1: 3.73986  Sterimol/B2: 4.14216  Sterimol/B3: 4.99554
  Sterimol/B4: 6.70081  Sterimol/L: 23.2488 
 
 Surface and Volume Properties
  Accessible surface: 756.599  Positive charged surface: 484.962  Negative charged surface: 271.637  Volume: 417.625
  Hydrophobic surface: 662.414  Hydrophilic surface: 94.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.