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ASINEX-ZINC00864492

 MMsINC code: MMs00199043
Type: Tautomer
Formula: C24H19FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cc(OC)c(O)c
c1
InChI:   InChI=1/C24H19FN2O5/c1-32-19-11-16(6-9-18(19)28)21-20(22(29)15-4-7-17(25)8-5-15)23(30)24(31)27(21)13-14-3-2-10-26-12-14/h2-12,21,28-29H,13H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.423 g/mol  logS: -4.35577  SlogP: 3.9187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265868  Sterimol/B1: 2.18496  Sterimol/B2: 4.6169  Sterimol/B3: 6.74944
  Sterimol/B4: 6.76165  Sterimol/L: 14.3762 
 
 Surface and Volume Properties
  Accessible surface: 593.243  Positive charged surface: 375.313  Negative charged surface: 217.93  Volume: 385.375
  Hydrophobic surface: 410.214  Hydrophilic surface: 183.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00199042
ASINEX-ZINC00864492