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PUBCHEM-ZINC06281459

 MMsINC code: MMs03656884
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1c(cccc1OC)\C=N\Nc1nc(cc(n1)C)C
InChI:   InChI=1/C22H22N4O4/c1-14-11-15(2)25-22(24-14)26-23-12-18-5-4-6-19(29-3)20(18)30-13-16-7-9-17(10-8-16)21(27)28/h4-12H,13H2,1-3H3,(H,27,28)(H,24,25,26)/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.97635  SlogP: 4.09164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154966  Sterimol/B1: 2.44903  Sterimol/B2: 2.9784  Sterimol/B3: 5.39741
  Sterimol/B4: 8.90231  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 720.937  Positive charged surface: 471.67  Negative charged surface: 249.267  Volume: 387.875
  Hydrophobic surface: 541.857  Hydrophilic surface: 179.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs03656885
PUBCHEM-ZINC06281459