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ASINEX-ZINC04983439

 MMsINC code: MMs00421911
Type: Neutral
Formula: C21H18ClN3O4
SMILES:   Clc1ncccc1-c1oc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO
InChI:   InChI=1/C21H18ClN3O4/c22-19-16(7-4-10-23-19)18-9-8-15(29-18)13-17(21(28)24-11-12-26)25-20(27)14-5-2-1-3-6-14/h1-10,13,26H,11-12H2,(H,24,28)(H,25,27)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -5.77447  SlogP: 2.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511163  Sterimol/B1: 3.58652  Sterimol/B2: 4.06022  Sterimol/B3: 5.30875
  Sterimol/B4: 6.03758  Sterimol/L: 18.7907 
 
 Surface and Volume Properties
  Accessible surface: 647.865  Positive charged surface: 381.461  Negative charged surface: 266.403  Volume: 371.125
  Hydrophobic surface: 531.639  Hydrophilic surface: 116.226
 
 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.