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PUBCHEM-ZINC02756553

 MMsINC code: MMs02917695
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]ncc1\C=N\NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C21H22N4O5/c1-27-16-7-14(8-17(10-16)28-2)21(26)25-23-12-15-11-22-24-20(15)13-5-6-18(29-3)19(9-13)30-4/h5-12H,1-4H3,(H,22,24)(H,25,26)/b23-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.57089  SlogP: 2.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453846  Sterimol/B1: 2.52046  Sterimol/B2: 2.56547  Sterimol/B3: 5.38392
  Sterimol/B4: 10.6529  Sterimol/L: 16.885 
 
 Surface and Volume Properties
  Accessible surface: 683.976  Positive charged surface: 534.259  Negative charged surface: 149.717  Volume: 382.25
  Hydrophobic surface: 535.401  Hydrophilic surface: 148.575
 
 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.