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PUBCHEM-ZINC04711203

 MMsINC code: MMs03162009
Type: Neutral
Formula: C22H19N3O4
SMILES:   O(CC)c1cc(NC(=O)\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C#N)ccc1
InChI:   InChI=1/C22H19N3O4/c1-2-29-18-7-5-6-17(11-18)24-22(28)15(12-23)10-16-13-25(14-21(26)27)20-9-4-3-8-19(16)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.80499  SlogP: 3.93668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326163  Sterimol/B1: 2.53474  Sterimol/B2: 3.57188  Sterimol/B3: 4.48171
  Sterimol/B4: 7.06633  Sterimol/L: 19.1807 
 
 Surface and Volume Properties
  Accessible surface: 675.803  Positive charged surface: 385.109  Negative charged surface: 285.757  Volume: 367.375
  Hydrophobic surface: 458.358  Hydrophilic surface: 217.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03162010
PUBCHEM-ZINC04711203