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PHARMEK-ZINC01864755

 MMsINC code: MMs02623395
Type: Neutral
Formula: C20H17FN4O4
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C/Nc2ccc(NC(=O)C)cc2)\C(O)=NC1=O
InChI:   InChI=1/C20H17FN4O4/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,22H,11H2,1H3,(H,23,26)(H,24,27,29)/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.378 g/mol  logS: -4.48513  SlogP: 3.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378243  Sterimol/B1: 3.36959  Sterimol/B2: 4.00363  Sterimol/B3: 4.13056
  Sterimol/B4: 7.37542  Sterimol/L: 19.2296 
 
 Surface and Volume Properties
  Accessible surface: 637.701  Positive charged surface: 351.246  Negative charged surface: 286.455  Volume: 347.625
  Hydrophobic surface: 441.815  Hydrophilic surface: 195.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.