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PUBCHEM-ZINC05125842

 MMsINC code: MMs03205738
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1cc(OC)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22N4O5/c1-27-15-7-5-14(19(10-15)29-3)12-22-25-21(26)17-11-16(23-24-17)13-6-8-18(28-2)20(9-13)30-4/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)=144.305 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: 0.00320032  Sterimol/B1: 2.45001  Sterimol/B2: 2.52642  Sterimol/B3: 4.81636
  Sterimol/B4: 5.46399  Sterimol/L: 24.0605 
 
 Surface and Volume Properties
  Accessible surface: 722.256  Positive charged surface: 543.2  Negative charged surface: 179.056  Volume: 383.625
  Hydrophobic surface: 560.845  Hydrophilic surface: 161.411
 
 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.