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PUBCHEM-ZINC02955360

 MMsINC code: MMs02966373
Type: Neutral
Formula: C25H22FN3O4
SMILES:   Fc1ccc(\N=C/2\Oc3c(C=C\2C(=O)Nc2cc(ccc2OC)C)c(cnc3C)CO)cc1
InChI:   InChI=1/C25H22FN3O4/c1-14-4-9-22(32-3)21(10-14)29-24(31)20-11-19-16(13-30)12-27-15(2)23(19)33-25(20)28-18-7-5-17(26)6-8-18/h4-12,30H,13H2,1-3H3,(H,29,31)/b28-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.466 g/mol  logS: -6.3412  SlogP: 4.74954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697145  Sterimol/B1: 2.60529  Sterimol/B2: 4.08348  Sterimol/B3: 5.20455
  Sterimol/B4: 8.33875  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 672.294  Positive charged surface: 457.014  Negative charged surface: 215.28  Volume: 409
  Hydrophobic surface: 554.622  Hydrophilic surface: 117.672
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.