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PUBCHEM-ZINC02173034

 MMsINC code: MMs02880945
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C(C)(C)C)c1nc(OC(C)(C)C)ncc1-c1cc(ccc1)C=C
InChI:   InChI=1/C20H26N2O2/c1-8-14-10-9-11-15(12-14)16-13-21-18(24-20(5,6)7)22-17(16)23-19(2,3)4/h8-13H,1H2,2-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -6.78783  SlogP: 5.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994912  Sterimol/B1: 2.2978  Sterimol/B2: 3.68646  Sterimol/B3: 5.28978
  Sterimol/B4: 7.93898  Sterimol/L: 16.0349 
 
 Surface and Volume Properties
  Accessible surface: 614.778  Positive charged surface: 388.78  Negative charged surface: 220.637  Volume: 343.25
  Hydrophobic surface: 456.17  Hydrophilic surface: 158.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.