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CHEMBLOCK-ZINC01055320

 MMsINC code: MMs00511200
Type: Neutral
Formula: C22H19N3O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C22H19N3O4/c1-14-4-2-3-5-19(14)22(29)24-17-9-6-15(7-10-17)21(28)25-23-13-16-8-11-18(26)12-20(16)27/h2-13,26-27H,1H3,(H,24,29)(H,25,28)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.25816  SlogP: 3.42242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00575  Sterimol/B1: 2.35462  Sterimol/B2: 2.54047  Sterimol/B3: 3.11755
  Sterimol/B4: 7.3881  Sterimol/L: 23.3056 
 
 Surface and Volume Properties
  Accessible surface: 669.127  Positive charged surface: 396.97  Negative charged surface: 272.156  Volume: 364
  Hydrophobic surface: 485.179  Hydrophilic surface: 183.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.