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PUBCHEM-ZINC03686187

MMsINC code: MMs03041530

Type: Neutral
Formula: C22H26N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(c1CCCCN)c(ccc2C)C
InChI:   InChI=1/C22H26N2O2/c1-14-6-7-15(2)21-20(14)17(5-3-4-10-23)22(24-21)16-8-9-18-19(13-16)26-12-11-25-18/h6-9,13,24H,3-5,10-12,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.08388  SlogP: 4.50431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100944  Sterimol/B1: 3.55262  Sterimol/B2: 4.00209  Sterimol/B3: 6.58522
  Sterimol/B4: 7.63232  Sterimol/L: 15.9685 
 
 Surface and Volume Properties
  Accessible surface: 632.315  Positive charged surface: 457.261  Negative charged surface: 171.115  Volume: 354.625
  Hydrophobic surface: 529.343  Hydrophilic surface: 102.972
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03041531
PUBCHEM-ZINC03686187