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CHEMDIV-ZINC05197844

 MMsINC code: MMs00994979
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H20N4O4/c1-28-17-7-5-16(6-8-17)26-24-20-9-4-15(12-21(20)25-26)23-22(27)14-10-18(29-2)13-19(11-14)30-3/h4-13H,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=139.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -4.99566  SlogP: 3.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011214  Sterimol/B1: 2.47005  Sterimol/B2: 3.50606  Sterimol/B3: 3.84744
  Sterimol/B4: 6.44209  Sterimol/L: 23.4402 
 
 Surface and Volume Properties
  Accessible surface: 698.288  Positive charged surface: 468.948  Negative charged surface: 229.34  Volume: 376.125
  Hydrophobic surface: 584.814  Hydrophilic surface: 113.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.