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PUBCHEM-ZINC06239290

 MMsINC code: MMs03630491
Type: Neutral
Formula: C21H24ClN3O6
SMILES:   Clc1cc(cc(OC)c1OCC(=O)N)CNc1cc(C(O)=O)c(N2CCOCC2)cc1
InChI:   InChI=1/C21H24ClN3O6/c1-29-18-9-13(8-16(22)20(18)31-12-19(23)26)11-24-14-2-3-17(15(10-14)21(27)28)25-4-6-30-7-5-25/h2-3,8-10,24H,4-7,11-12H2,1H3,(H2,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.891 g/mol  logS: -4.25114  SlogP: 2.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579724  Sterimol/B1: 2.34127  Sterimol/B2: 3.12158  Sterimol/B3: 6.1638
  Sterimol/B4: 8.24351  Sterimol/L: 21.6447 
 
 Surface and Volume Properties
  Accessible surface: 731.665  Positive charged surface: 510.858  Negative charged surface: 220.808  Volume: 400.25
  Hydrophobic surface: 488.069  Hydrophilic surface: 243.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.