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PUBCHEM-ZINC01660705

 MMsINC code: MMs02818239
Type: Neutral
Formula: C22H15Cl4N3O3
SMILES:   Clc1c(-c2[nH]c3c(n2)cccc3)c(C(=O)Nc2cc(OC)ccc2OC)c(Cl)c(Cl)c
1Cl
InChI:   InChI=1/C22H15Cl4N3O3/c1-31-10-7-8-14(32-2)13(9-10)29-22(30)16-15(17(23)19(25)20(26)18(16)24)21-27-11-5-3-4-6-12(11)28-21/h3-9H,1-2H3,(H,27,28)(H,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.192 g/mol  logS: -9.49815  SlogP: 7.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193631  Sterimol/B1: 2.39953  Sterimol/B2: 7.34781  Sterimol/B3: 7.539
  Sterimol/B4: 7.79277  Sterimol/L: 15.5981 
 
 Surface and Volume Properties
  Accessible surface: 688.088  Positive charged surface: 343.022  Negative charged surface: 345.066  Volume: 411.875
  Hydrophobic surface: 636.215  Hydrophilic surface: 51.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.