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ASINEX-ZINC00842356

MMsINC code: MMs00188543

Type: Neutral
Formula: C22H18Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)c2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C22H18Cl2N2O3/c1-2-29-18-9-6-14(7-10-18)21(27)25-16-4-3-5-17(13-16)26-22(28)19-11-8-15(23)12-20(19)24/h3-13H,2H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.303 g/mol  logS: -7.17103  SlogP: 5.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221591  Sterimol/B1: 2.88931  Sterimol/B2: 4.07601  Sterimol/B3: 4.64984
  Sterimol/B4: 7.28914  Sterimol/L: 22.1089 
 
 Surface and Volume Properties
  Accessible surface: 708.965  Positive charged surface: 348.539  Negative charged surface: 360.425  Volume: 379.75
  Hydrophobic surface: 611.439  Hydrophilic surface: 97.526
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.