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CHEMBLOCK-ZINC04402076

 MMsINC code: MMs00550188
Type: Tautomer
Formula: C22H20ClN3O3
SMILES:   Clc1cccc(NC(=O)\C=C(\NNC(=O)c2cc3c(cc2O)cccc3)/C)c1C
InChI:   InChI=1/C22H20ClN3O3/c1-13(10-21(28)24-19-9-5-8-18(23)14(19)2)25-26-22(29)17-11-15-6-3-4-7-16(15)12-20(17)27/h3-12,25,27H,1-2H3,(H,24,28)(H,26,29)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -6.21415  SlogP: 4.28412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200043  Sterimol/B1: 2.27834  Sterimol/B2: 3.33084  Sterimol/B3: 4.34102
  Sterimol/B4: 8.66732  Sterimol/L: 18.7999 
 
 Surface and Volume Properties
  Accessible surface: 685.504  Positive charged surface: 345.758  Negative charged surface: 329.196  Volume: 374.375
  Hydrophobic surface: 562.531  Hydrophilic surface: 122.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00550187
CHEMBLOCK-ZINC04402076