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PUBCHEM-ZINC05932684

 MMsINC code: MMs03450601
Type: Neutral
Formula: C22H20FN3O4
SMILES:   Fc1cc2c(n(cc2C2=C(c3cc(NCC(O)CO)ccc3)C(=O)NC2=O)C)cc1
InChI:   InChI=1/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.417 g/mol  logS: -4.23033  SlogP: 2.0089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107501  Sterimol/B1: 2.31701  Sterimol/B2: 2.33756  Sterimol/B3: 6.65813
  Sterimol/B4: 9.28332  Sterimol/L: 17.8474 
 
 Surface and Volume Properties
  Accessible surface: 677.649  Positive charged surface: 424.686  Negative charged surface: 250.729  Volume: 373.625
  Hydrophobic surface: 431.965  Hydrophilic surface: 245.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.