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CHEMBLOCK-ZINC01422483

 MMsINC code: MMs00519117
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N3O2/c26-21-11-9-15-5-1-2-6-17(15)19(21)14-24-25-22(27)12-10-16-13-23-20-8-4-3-7-18(16)20/h1-9,11,13-14,23,26H,10,12H2,(H,25,27)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -5.28737  SlogP: 4.10957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450203  Sterimol/B1: 3.03657  Sterimol/B2: 3.80289  Sterimol/B3: 4.92506
  Sterimol/B4: 6.63575  Sterimol/L: 20.0217 
 
 Surface and Volume Properties
  Accessible surface: 646.54  Positive charged surface: 374.298  Negative charged surface: 256.461  Volume: 349
  Hydrophobic surface: 494.015  Hydrophilic surface: 152.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.