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PUBCHEM-ZINC06595729

 MMsINC code: MMs03813903
Type: Tautomer
Formula: C22H21N3O4
SMILES:   O(CC)c1ccc(N/C(/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/h3-14,24,26-27H,2H2,1H3,(H,25,28)/b21-13+,23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.49043  SlogP: 3.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483564  Sterimol/B1: 2.39009  Sterimol/B2: 3.20964  Sterimol/B3: 5.95383
  Sterimol/B4: 7.3843  Sterimol/L: 21.9168 
 
 Surface and Volume Properties
  Accessible surface: 690.211  Positive charged surface: 432.539  Negative charged surface: 248.168  Volume: 373.25
  Hydrophobic surface: 506.586  Hydrophilic surface: 183.625
 
 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