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PUBCHEM-ZINC06252764

 MMsINC code: MMs03640071
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)\C=C\c1c2c([nH]c1)cccc2)CO
InChI:   InChI=1/C21H20FN3O3/c22-16-8-5-14(6-9-16)11-24-21(28)19(13-26)25-20(27)10-7-15-12-23-18-4-2-1-3-17(15)18/h1-10,12,19,23,26H,11,13H2,(H,24,28)(H,25,27)/b10-7+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.35964  SlogP: 2.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370969  Sterimol/B1: 2.49841  Sterimol/B2: 3.92156  Sterimol/B3: 4.683
  Sterimol/B4: 5.96073  Sterimol/L: 22.5675 
 
 Surface and Volume Properties
  Accessible surface: 678.303  Positive charged surface: 373  Negative charged surface: 299.459  Volume: 357.375
  Hydrophobic surface: 504.004  Hydrophilic surface: 174.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.