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IBS-ZINC02193995

 MMsINC code: MMs01798227
Type: Neutral
Formula: C25H22FN3O4
SMILES:   Fc1ccc(cc1)COc1cc(O)c(cc1)-c1nc(ncc1Oc1ccccc1OCC)N
InChI:   InChI=1/C25H22FN3O4/c1-2-31-21-5-3-4-6-22(21)33-23-14-28-25(27)29-24(23)19-12-11-18(13-20(19)30)32-15-16-7-9-17(26)10-8-16/h3-14,30H,2,15H2,1H3,(H2,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.466 g/mol  logS: -6.91715  SlogP: 5.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133836  Sterimol/B1: 2.20396  Sterimol/B2: 2.76474  Sterimol/B3: 8.78483
  Sterimol/B4: 8.91324  Sterimol/L: 18.7609 
 
 Surface and Volume Properties
  Accessible surface: 753.07  Positive charged surface: 467.295  Negative charged surface: 282.228  Volume: 411.5
  Hydrophobic surface: 572.022  Hydrophilic surface: 181.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.