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CHEMBRIDGE-ZINC00973842

MMsINC code: MMs00649166

Type: Neutral
Formula: C22H18N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccccc3)c(OC)cc1)cc(cc2)C
InChI:   InChI=1/C22H18N2O3/c1-14-8-10-20-17(12-14)24-22(27-20)16-9-11-19(26-2)18(13-16)23-21(25)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -7.19484  SlogP: 5.06412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112028  Sterimol/B1: 2.68437  Sterimol/B2: 2.70419  Sterimol/B3: 5.11945
  Sterimol/B4: 7.43741  Sterimol/L: 18.8341 
 
 Surface and Volume Properties
  Accessible surface: 649.931  Positive charged surface: 397.998  Negative charged surface: 251.933  Volume: 343.625
  Hydrophobic surface: 569.286  Hydrophilic surface: 80.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.