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ASINEX-ZINC00864482

 MMsINC code: MMs00199032
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H19FN2O4/c1-31-19-10-6-16(7-11-19)21-20(22(28)17-4-8-18(25)9-5-17)23(29)24(30)27(21)14-15-3-2-12-26-13-15/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)=126.028 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: 0.141671  Sterimol/B1: 2.36604  Sterimol/B2: 2.94318  Sterimol/B3: 5.43567
  Sterimol/B4: 8.84043  Sterimol/L: 15.9173 
 
 Surface and Volume Properties
  Accessible surface: 613.221  Positive charged surface: 392.131  Negative charged surface: 221.09  Volume: 379.875
  Hydrophobic surface: 498.029  Hydrophilic surface: 115.192
 
 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:


MMs00199028
ASINEX-ZINC00864482