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ENAMINE-ZINC02663650

 MMsINC code: MMs01283869
Type: Neutral
Formula: C22H21FN2O3
SMILES:   Fc1cc(ccc1OC)COC(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H21FN2O3/c1-15-19(16(2)25(24-15)18-7-5-4-6-8-18)10-12-22(26)28-14-17-9-11-21(27-3)20(23)13-17/h4-13H,14H2,1-3H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.419 g/mol  logS: -5.16638  SlogP: 4.65984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04566  Sterimol/B1: 2.1272  Sterimol/B2: 2.26621  Sterimol/B3: 6.25453
  Sterimol/B4: 6.29097  Sterimol/L: 22.0747 
 
 Surface and Volume Properties
  Accessible surface: 682.594  Positive charged surface: 405.017  Negative charged surface: 277.577  Volume: 364.375
  Hydrophobic surface: 608.837  Hydrophilic surface: 73.757
 
 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.