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ASINEX-ZINC01438250

 MMsINC code: MMs00254651
Type: Tautomer
Formula: C24H20N2O4
SMILES:   Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,21,27-28H,14H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.48433  SlogP: 4.07942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288782  Sterimol/B1: 2.5265  Sterimol/B2: 4.95199  Sterimol/B3: 5.72755
  Sterimol/B4: 8.23381  Sterimol/L: 14.7858 
 
 Surface and Volume Properties
  Accessible surface: 613.454  Positive charged surface: 376.907  Negative charged surface: 236.547  Volume: 376.375
  Hydrophobic surface: 436.026  Hydrophilic surface: 177.428
 
 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:


MMs00254648
ASINEX-ZINC01438250