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CHEMBLOCK-ZINC04784061

 MMsINC code: MMs00579644
Type: Neutral
Formula: C22H27N3O5
SMILES:   O1CCN(CC1)Cc1ccc(cc1)CNC(=O)C(=O)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H27N3O5/c1-28-19-8-7-18(13-20(19)29-2)24-22(27)21(26)23-14-16-3-5-17(6-4-16)15-25-9-11-30-12-10-25/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.79113  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253318  Sterimol/B1: 1.969  Sterimol/B2: 3.02918  Sterimol/B3: 4.49857
  Sterimol/B4: 7.55898  Sterimol/L: 22.4901 
 
 Surface and Volume Properties
  Accessible surface: 740.027  Positive charged surface: 570.884  Negative charged surface: 169.143  Volume: 394
  Hydrophobic surface: 598.474  Hydrophilic surface: 141.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00579645
CHEMBLOCK-ZINC04784061