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PUBCHEM-ZINC02840814

 MMsINC code: MMs02935152
Type: Neutral
Formula: C22H24ClN3O6
SMILES:   Clc1cc(OC)c(NC(=O)C2C(NC(=O)NC2=C)c2cc(OCC)c(O)cc2)cc1OC
InChI:   InChI=1/C22H24ClN3O6/c1-5-32-18-8-12(6-7-15(18)27)20-19(11(2)24-22(29)26-20)21(28)25-14-10-16(30-3)13(23)9-17(14)31-4/h6-10,19-20,27H,2,5H2,1,3-4H3,(H,25,28)(H2,24,26,29)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.902 g/mol  logS: -4.68645  SlogP: 3.6795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196973  Sterimol/B1: 4.51974  Sterimol/B2: 4.79944  Sterimol/B3: 5.36422
  Sterimol/B4: 7.31752  Sterimol/L: 16.4753 
 
 Surface and Volume Properties
  Accessible surface: 704.86  Positive charged surface: 468.54  Negative charged surface: 236.32  Volume: 407.375
  Hydrophobic surface: 486.891  Hydrophilic surface: 217.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.