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ASINEX-ZINC04453655

MMsINC code: MMs00337746

Type: Neutral
Formula: C21H19N3O4
SMILES:   O(CC)c1cc(ccc1OCC(OC)=O)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3O4/c1-3-27-19-11-14(8-9-18(19)28-13-20(25)26-2)10-15(12-22)21-23-16-6-4-5-7-17(16)24-21/h4-11H,3,13H2,1-2H3,(H,23,24)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.10678  SlogP: 3.57758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018369  Sterimol/B1: 2.44902  Sterimol/B2: 3.19625  Sterimol/B3: 3.50802
  Sterimol/B4: 9.6307  Sterimol/L: 20.975 
 
 Surface and Volume Properties
  Accessible surface: 692.395  Positive charged surface: 445.582  Negative charged surface: 246.813  Volume: 358
  Hydrophobic surface: 516.29  Hydrophilic surface: 176.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.