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PUBCHEM-ZINC06018824

 MMsINC code: MMs03494394
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCCC(=O)N)c2cc1
InChI:   InChI=1/C22H26ClN3O2/c1-28-16-9-11-19-18(14-16)22(17-10-8-15(23)13-20(17)26-19)25-12-6-4-2-3-5-7-21(24)27/h8-11,13-14H,2-7,12H2,1H3,(H2,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -6.19746  SlogP: 5.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317068  Sterimol/B1: 2.42868  Sterimol/B2: 3.02843  Sterimol/B3: 3.15153
  Sterimol/B4: 13.2112  Sterimol/L: 19.5572 
 
 Surface and Volume Properties
  Accessible surface: 710.871  Positive charged surface: 463.669  Negative charged surface: 238.835  Volume: 387.625
  Hydrophobic surface: 547.608  Hydrophilic surface: 163.263
 
 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.