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ASINEX-ZINC00778861

 MMsINC code: MMs00158406
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C24H20N2O4/c1-15-8-10-16(11-9-15)22(27)20-21(17-5-3-7-19(13-17)30-2)26(24(29)23(20)28)18-6-4-12-25-14-18/h3-14,21,27H,1-2H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.95262  SlogP: 4.12042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221837  Sterimol/B1: 2.6748  Sterimol/B2: 5.64094  Sterimol/B3: 6.07856
  Sterimol/B4: 6.68557  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 607.714  Positive charged surface: 392.541  Negative charged surface: 215.173  Volume: 377.25
  Hydrophobic surface: 479.992  Hydrophilic surface: 127.722
 
 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:


MMs00158404
ASINEX-ZINC00778861