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ASINEX-ZINC00778890

 MMsINC code: MMs00158496
Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,20,26-27H,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.54029  SlogP: 3.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19662  Sterimol/B1: 2.91997  Sterimol/B2: 3.84868  Sterimol/B3: 6.54455
  Sterimol/B4: 7.1517  Sterimol/L: 15.5678 
 
 Surface and Volume Properties
  Accessible surface: 575.844  Positive charged surface: 346.099  Negative charged surface: 229.745  Volume: 357.75
  Hydrophobic surface: 415.991  Hydrophilic surface: 159.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158494
ASINEX-ZINC00778890