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CHEMBRIDGE-ZINC00439009

MMsINC code: MMs00615419

Type: Neutral
Formula: C22H27NO2
SMILES:   O(CC)c1ccc(cc1OC)\C=N\CC1(CCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-3-25-20-12-11-18(15-21(20)24-2)16-23-17-22(13-7-8-14-22)19-9-5-4-6-10-19/h4-6,9-12,15-16H,3,7-8,13-14,17H2,1-2H3/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.07504  SlogP: 5.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124422  Sterimol/B1: 2.8939  Sterimol/B2: 4.42922  Sterimol/B3: 4.68404
  Sterimol/B4: 7.38614  Sterimol/L: 16.8767 
 
 Surface and Volume Properties
  Accessible surface: 637.977  Positive charged surface: 471.834  Negative charged surface: 166.143  Volume: 359.25
  Hydrophobic surface: 588.805  Hydrophilic surface: 49.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.