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ASINEX-ZINC04859062

 MMsINC code: MMs00386395
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nnc(Nc2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C21H21N3O4/c1-4-28-21(25)14-5-8-16(9-6-14)22-20-12-10-17(23-24-20)15-7-11-18(26-2)19(13-15)27-3/h5-13H,4H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.25602  SlogP: 4.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131531  Sterimol/B1: 2.54576  Sterimol/B2: 3.7923  Sterimol/B3: 5.12742
  Sterimol/B4: 6.62261  Sterimol/L: 22.5373 
 
 Surface and Volume Properties
  Accessible surface: 687.608  Positive charged surface: 466.378  Negative charged surface: 215.854  Volume: 360
  Hydrophobic surface: 552.675  Hydrophilic surface: 134.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.