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PUBCHEM-ZINC03059542

 MMsINC code: MMs02987889
Type: Neutral
Formula: C21H19N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C21H19N3O3/c1-2-14-7-4-6-10-18(14)23-20(26)21(27)24-22-13-17-16-9-5-3-8-15(16)11-12-19(17)25/h3-13,25H,2H2,1H3,(H,23,26)(H,24,27)/b22-13+

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Potential Energy
Epot(MMFF94)=135.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.9583  SlogP: 3.19657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100477  Sterimol/B1: 2.45438  Sterimol/B2: 2.58412  Sterimol/B3: 3.43092
  Sterimol/B4: 7.49716  Sterimol/L: 19.4139 
 
 Surface and Volume Properties
  Accessible surface: 649.363  Positive charged surface: 370.518  Negative charged surface: 265.87  Volume: 345.875
  Hydrophobic surface: 483.337  Hydrophilic surface: 166.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.