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PUBCHEM-ZINC06239355

MMsINC code: MMs03630597

Type: Ionized
Formula: C25H18N3O4-
SMILES:   O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)c
ccc2
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)/p-1/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.436 g/mol  logS: -6.36915  SlogP: 3.84458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113312  Sterimol/B1: 2.33509  Sterimol/B2: 3.562  Sterimol/B3: 7.40322
  Sterimol/B4: 8.13749  Sterimol/L: 19.419 
 
 Surface and Volume Properties
  Accessible surface: 726.978  Positive charged surface: 412.508  Negative charged surface: 314.471  Volume: 400.875
  Hydrophobic surface: 531.439  Hydrophilic surface: 195.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs03630596
PUBCHEM-ZINC06239355