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ASINEX-ZINC00860788

 MMsINC code: MMs00196997
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)21-20(22(27)17-8-3-2-4-9-17)23(28)24(29)26(21)15-16-7-6-12-25-14-16/h2-14,21,27H,15H2,1H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.42274  SlogP: 4.074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193967  Sterimol/B1: 2.15243  Sterimol/B2: 3.1845  Sterimol/B3: 5.34733
  Sterimol/B4: 11.7338  Sterimol/L: 15.4512 
 
 Surface and Volume Properties
  Accessible surface: 648.424  Positive charged surface: 423.215  Negative charged surface: 225.209  Volume: 381.625
  Hydrophobic surface: 530.533  Hydrophilic surface: 117.891
 
 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:


MMs00196995
ASINEX-ZINC00860788