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ASINEX-ZINC02954981

 MMsINC code: MMs00281919
Type: Neutral
Formula: C22H19N3O4
SMILES:   O(CCn1cc(c2c1cccc2)C=C1C(=O)NC(=O)NC1=O)c1ccccc1C
InChI:   InChI=1/C22H19N3O4/c1-14-6-2-5-9-19(14)29-11-10-25-13-15(16-7-3-4-8-18(16)25)12-17-20(26)23-22(28)24-21(17)27/h2-9,12-13H,10-11H2,1H3,(H2,23,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.0002  SlogP: 3.04452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100038  Sterimol/B1: 2.12882  Sterimol/B2: 3.93266  Sterimol/B3: 6.46252
  Sterimol/B4: 8.52838  Sterimol/L: 17.1699 
 
 Surface and Volume Properties
  Accessible surface: 650.763  Positive charged surface: 382.143  Negative charged surface: 263.179  Volume: 357
  Hydrophobic surface: 462.548  Hydrophilic surface: 188.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.