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CHEMBRIDGE-ZINC01109415

 MMsINC code: MMs00661282
Type: Neutral
Formula: C24H18FN3O3
SMILES:   Fc1ccc(NC(=O)c2cn(nc2-c2cc3OCCOc3cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H18FN3O3/c25-17-7-9-18(10-8-17)26-24(29)20-15-28(19-4-2-1-3-5-19)27-23(20)16-6-11-21-22(14-16)31-13-12-30-21/h1-11,14-15H,12-13H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.424 g/mol  logS: -6.44854  SlogP: 4.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448703  Sterimol/B1: 3.10223  Sterimol/B2: 3.27532  Sterimol/B3: 3.71539
  Sterimol/B4: 12.5241  Sterimol/L: 16.8904 
 
 Surface and Volume Properties
  Accessible surface: 688.187  Positive charged surface: 393.985  Negative charged surface: 294.201  Volume: 378.5
  Hydrophobic surface: 613.445  Hydrophilic surface: 74.742
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.