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PUBCHEM-ZINC04753821

 MMsINC code: MMs03166388
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCc1occc1)c1ccccc1OC
InChI:   InChI=1/C22H20ClN3O3/c1-28-20-7-3-2-6-17(20)18(11-22(27)25-12-16-5-4-10-29-16)19-13-24-21-9-8-15(23)14-26(19)21/h2-10,13-14,18H,11-12H2,1H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -4.9013  SlogP: 4.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183734  Sterimol/B1: 2.47208  Sterimol/B2: 3.4289  Sterimol/B3: 7.31611
  Sterimol/B4: 9.21103  Sterimol/L: 16.469 
 
 Surface and Volume Properties
  Accessible surface: 688.61  Positive charged surface: 389.9  Negative charged surface: 298.71  Volume: 378.75
  Hydrophobic surface: 614.623  Hydrophilic surface: 73.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.