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CHEMDIV-ZINC06728036

 MMsINC code: MMs01002748
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-11-9-18(10-12-19)22(27)20-21(17-7-3-2-4-8-17)26(24(29)23(20)28)15-16-6-5-13-25-14-16/h2-14,21,27H,15H2,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.169 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: 0.129902  Sterimol/B1: 3.77862  Sterimol/B2: 4.50575  Sterimol/B3: 4.6586
  Sterimol/B4: 8.43993  Sterimol/L: 17.2421 
 
 Surface and Volume Properties
  Accessible surface: 649.672  Positive charged surface: 411.043  Negative charged surface: 238.629  Volume: 379.25
  Hydrophobic surface: 533.935  Hydrophilic surface: 115.737
 
 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:


MMs01002744
CHEMDIV-ZINC06728036