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PUBCHEM-ZINC06239355

 MMsINC code: MMs03630596
Type: Neutral
Formula: C25H19N3O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C25H19N3O4/c1-31-23-13-17(12-19(14-26)24-27-20-4-2-3-5-21(20)28-24)8-11-22(23)32-15-16-6-9-18(10-7-16)25(29)30/h2-13H,15H2,1H3,(H,27,28)(H,29,30)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.444 g/mol  logS: -6.1087  SlogP: 5.17928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742064  Sterimol/B1: 2.12131  Sterimol/B2: 2.22928  Sterimol/B3: 5.82724
  Sterimol/B4: 11.0868  Sterimol/L: 19.4576 
 
 Surface and Volume Properties
  Accessible surface: 712.989  Positive charged surface: 425.007  Negative charged surface: 287.982  Volume: 398.125
  Hydrophobic surface: 501.382  Hydrophilic surface: 211.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03630597
PUBCHEM-ZINC06239355