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PUBCHEM-ZINC05986281

 MMsINC code: MMs03478508
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1ccc(cc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-9-7-17(8-10-19)21-20(22(27)18-11-13-25-14-12-18)23(28)24(29)26(21)15-16-5-3-2-4-6-16/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)=111.693 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: 0.265432  Sterimol/B1: 2.20659  Sterimol/B2: 4.01416  Sterimol/B3: 6.27556
  Sterimol/B4: 9.08728  Sterimol/L: 14.9067 
 
 Surface and Volume Properties
  Accessible surface: 629.633  Positive charged surface: 399.774  Negative charged surface: 229.859  Volume: 377.75
  Hydrophobic surface: 487.263  Hydrophilic surface: 142.37
 
 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:


MMs03478505
PUBCHEM-ZINC05986281