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ANALYTICONDISCOVERY-ZINC04260258

 MMsINC code: MMs00034331
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1
InChI:   InChI=1/C21H20FN3O4/c22-15-3-1-2-14(11-15)20(28)24-8-9-25-18(12-24)19(27)23-17(21(25)29)10-13-4-6-16(26)7-5-13/h1-7,11,17-18,26H,8-10,12H2,(H,23,27)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -3.72425  SlogP: 0.92537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652403  Sterimol/B1: 2.31703  Sterimol/B2: 3.47622  Sterimol/B3: 4.53363
  Sterimol/B4: 7.82144  Sterimol/L: 15.9225 
 
 Surface and Volume Properties
  Accessible surface: 613.445  Positive charged surface: 358.883  Negative charged surface: 254.562  Volume: 349.75
  Hydrophobic surface: 442.502  Hydrophilic surface: 170.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.