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ASINEX-ZINC00676649

 MMsINC code: MMs00148166
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H19FN2O4/c1-31-19-6-2-5-17(12-19)21-20(22(28)16-7-9-18(25)10-8-16)23(29)24(30)27(21)14-15-4-3-11-26-13-15/h2-13,21,28H,14H2,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.71772  SlogP: 4.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125833  Sterimol/B1: 2.41182  Sterimol/B2: 3.64507  Sterimol/B3: 4.06049
  Sterimol/B4: 10.2373  Sterimol/L: 15.8477 
 
 Surface and Volume Properties
  Accessible surface: 628.107  Positive charged surface: 406.217  Negative charged surface: 221.89  Volume: 379.125
  Hydrophobic surface: 510.426  Hydrophilic surface: 117.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00148163
ASINEX-ZINC00676649