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ASINEX-ZINC04983424

 MMsINC code: MMs00421907
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ncccc1-c1oc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C
InChI:   InChI=1/C22H18ClN3O3/c1-2-12-25-22(28)18(26-21(27)15-7-4-3-5-8-15)14-16-10-11-19(29-16)17-9-6-13-24-20(17)23/h2-11,13-14H,1,12H2,(H,25,28)(H,26,27)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -6.47324  SlogP: 4.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448846  Sterimol/B1: 2.097  Sterimol/B2: 2.8085  Sterimol/B3: 4.97312
  Sterimol/B4: 8.91967  Sterimol/L: 18.7324 
 
 Surface and Volume Properties
  Accessible surface: 643.209  Positive charged surface: 339.546  Negative charged surface: 303.663  Volume: 376.125
  Hydrophobic surface: 515.843  Hydrophilic surface: 127.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.