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ENAMINE-ZINC07007473

 MMsINC code: MMs01720023
Type: Neutral
Formula: C21H19FN2O3
SMILES:   Fc1ccc(-n2nc(C)c(\C=C\C(Oc3ccccc3OC)=O)c2C)cc1
InChI:   InChI=1/C21H19FN2O3/c1-14-18(15(2)24(23-14)17-10-8-16(22)9-11-17)12-13-21(25)27-20-7-5-4-6-19(20)26-3/h4-13H,1-3H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.392 g/mol  logS: -5.13081  SlogP: 4.25564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428785  Sterimol/B1: 2.3426  Sterimol/B2: 3.23973  Sterimol/B3: 3.87263
  Sterimol/B4: 8.35859  Sterimol/L: 19.7844 
 
 Surface and Volume Properties
  Accessible surface: 654.262  Positive charged surface: 376.337  Negative charged surface: 277.925  Volume: 345.375
  Hydrophobic surface: 597.604  Hydrophilic surface: 56.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.