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IBS-ZINC01468311

 MMsINC code: MMs01769872
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O5/c1-27-15-7-5-13(6-8-15)16-10-17(24-23-16)21(26)25-22-12-14-9-19(29-3)20(30-4)11-18(14)28-2/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.72381  SlogP: 2.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316681  Sterimol/B1: 2.37863  Sterimol/B2: 2.38887  Sterimol/B3: 3.63357
  Sterimol/B4: 6.60683  Sterimol/L: 23.3162 
 
 Surface and Volume Properties
  Accessible surface: 721.941  Positive charged surface: 537.264  Negative charged surface: 184.677  Volume: 382
  Hydrophobic surface: 554.293  Hydrophilic surface: 167.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: no related molecules available.