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PUBCHEM-ZINC04549690

 MMsINC code: MMs03132375
Type: Neutral
Formula: C23H21FN4O2
SMILES:   Fc1ccc(cc1)COc1ccccc1\C=N\Nc1nc(cc(COC)c1C#N)C
InChI:   InChI=1/C23H21FN4O2/c1-16-11-19(15-29-2)21(12-25)23(27-16)28-26-13-18-5-3-4-6-22(18)30-14-17-7-9-20(24)10-8-17/h3-11,13H,14-15H2,1-2H3,(H,27,28)/b26-13+

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Potential Energy
Epot(MMFF94)=110.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.445 g/mol  logS: -4.95381  SlogP: 5.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254336  Sterimol/B1: 3.39256  Sterimol/B2: 3.79159  Sterimol/B3: 3.93637
  Sterimol/B4: 9.6463  Sterimol/L: 18.9141 
 
 Surface and Volume Properties
  Accessible surface: 730.518  Positive charged surface: 458.355  Negative charged surface: 272.164  Volume: 388.875
  Hydrophobic surface: 604.964  Hydrophilic surface: 125.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.