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CHEMDIV-ZINC03215409

 MMsINC code: MMs00910333
Type: Neutral
Formula: C24H20FN3O3
SMILES:   Fc1ccc(NC(=O)c2cn(nc2-c2cc(OC)c(OC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H20FN3O3/c1-30-21-13-8-16(14-22(21)31-2)23-20(15-28(27-23)19-6-4-3-5-7-19)24(29)26-18-11-9-17(25)10-12-18/h3-15H,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.44 g/mol  logS: -6.2997  SlogP: 4.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555978  Sterimol/B1: 2.5245  Sterimol/B2: 3.46241  Sterimol/B3: 4.89257
  Sterimol/B4: 12.1354  Sterimol/L: 16.5621 
 
 Surface and Volume Properties
  Accessible surface: 697.833  Positive charged surface: 423.546  Negative charged surface: 274.288  Volume: 390.375
  Hydrophobic surface: 628.724  Hydrophilic surface: 69.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.