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ASINEX-ZINC00797952

 MMsINC code: MMs00168567
Type: Tautomer
Formula: C22H18N2O5
SMILES:   o1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1
InChI:   InChI=1/C22H18N2O5/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/h2-12,19,25H,13H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -4.17431  SlogP: 3.667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144288  Sterimol/B1: 2.59681  Sterimol/B2: 4.08962  Sterimol/B3: 6.10639
  Sterimol/B4: 7.54567  Sterimol/L: 16.4801 
 
 Surface and Volume Properties
  Accessible surface: 629.108  Positive charged surface: 387.155  Negative charged surface: 241.953  Volume: 358.125
  Hydrophobic surface: 506.009  Hydrophilic surface: 123.099
 
 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:


MMs00168563
ASINEX-ZINC00797952