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PUBCHEM-ZINC05426987

 MMsINC code: MMs03267271
Type: Neutral
Formula: C23H21FN4O2
SMILES:   Fc1cc(ccc1)COc1ccc(cc1)\C=N\Nc1nc(cc(COC)c1C#N)C
InChI:   InChI=1/C23H21FN4O2/c1-16-10-19(15-29-2)22(12-25)23(27-16)28-26-13-17-6-8-21(9-7-17)30-14-18-4-3-5-20(24)11-18/h3-11,13H,14-15H2,1-2H3,(H,27,28)/b26-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.635 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: 0.0164305  Sterimol/B1: 2.11549  Sterimol/B2: 3.63411  Sterimol/B3: 3.84836
  Sterimol/B4: 8.47109  Sterimol/L: 23.7192 
 
 Surface and Volume Properties
  Accessible surface: 739.332  Positive charged surface: 459.269  Negative charged surface: 280.063  Volume: 386.75
  Hydrophobic surface: 607.556  Hydrophilic surface: 131.776
 
 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.