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ASINEX-ZINC01330709

 MMsINC code: MMs00237388
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1ccc(OC)cc1C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O4/c1-14-4-6-15(7-5-14)26-21-18(11-24-26)22(28)25(13-23-21)12-19(27)17-10-16(29-2)8-9-20(17)30-3/h4-11,13H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=123.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.12084  SlogP: 3.19642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689182  Sterimol/B1: 2.52899  Sterimol/B2: 4.84849  Sterimol/B3: 5.76905
  Sterimol/B4: 7.59868  Sterimol/L: 20.544 
 
 Surface and Volume Properties
  Accessible surface: 691.827  Positive charged surface: 464.31  Negative charged surface: 227.517  Volume: 375.75
  Hydrophobic surface: 577.807  Hydrophilic surface: 114.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.