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PUBCHEM-ZINC06595729

 MMsINC code: MMs03813901
Type: Tautomer
Formula: C22H21N3O4
SMILES:   O(CC)c1ccc(NC(=O)\C=C(/O)\N\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C22H21N3O4/c1-2-29-17-10-8-16(9-11-17)24-21(27)13-22(28)25-23-14-19-18-6-4-3-5-15(18)7-12-20(19)26/h3-14,25-26,28H,2H2,1H3,(H,24,27)/b22-13-,23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.30886  SlogP: 3.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861096  Sterimol/B1: 2.58781  Sterimol/B2: 3.46423  Sterimol/B3: 4.82913
  Sterimol/B4: 5.43134  Sterimol/L: 23.3721 
 
 Surface and Volume Properties
  Accessible surface: 689.019  Positive charged surface: 425.951  Negative charged surface: 252.831  Volume: 371.875
  Hydrophobic surface: 507.728  Hydrophilic surface: 181.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03813900
PUBCHEM-ZINC06595729