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ENAMINE-ZINC05720607

 MMsINC code: MMs01637080
Type: Neutral
Formula: C24H19FN4O2
SMILES:   Fc1ccc(cc1)C(=O)N\N=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C24H19FN4O2/c1-31-22-13-9-17(10-14-22)23-19(16-29(28-23)21-5-3-2-4-6-21)15-26-27-24(30)18-7-11-20(25)12-8-18/h2-16H,1H3,(H,27,30)/b26-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.44 g/mol  logS: -6.4326  SlogP: 4.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142674  Sterimol/B1: 2.19217  Sterimol/B2: 2.5357  Sterimol/B3: 3.62494
  Sterimol/B4: 11.6995  Sterimol/L: 20.1168 
 
 Surface and Volume Properties
  Accessible surface: 690.618  Positive charged surface: 395.001  Negative charged surface: 295.617  Volume: 389.25
  Hydrophobic surface: 601.543  Hydrophilic surface: 89.075
 
 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.