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PUBCHEM-ZINC05540839

MMsINC code: MMs03302094

Type: Neutral
Formula: C25H20N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(C)c(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C25H20N2O2/c1-17-15-20(12-13-23(17)27-25(29)19-8-3-2-4-9-19)26-16-22-21-10-6-5-7-18(21)11-14-24(22)28/h2-16,28H,1H3,(H,27,29)/b26-16+

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Potential Energy
Epot(MMFF94)=127.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.95601  SlogP: 5.85672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014344  Sterimol/B1: 2.22451  Sterimol/B2: 2.26406  Sterimol/B3: 4.03962
  Sterimol/B4: 8.30152  Sterimol/L: 20.7744 
 
 Surface and Volume Properties
  Accessible surface: 670.789  Positive charged surface: 368.087  Negative charged surface: 290.82  Volume: 376.5
  Hydrophobic surface: 593.171  Hydrophilic surface: 77.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.