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PUBCHEM-ZINC05116049

 MMsINC code: MMs03203848
Type: Neutral
Formula: C25H33NO
SMILES:   Oc1c2c(nc(C)c1C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)cccc2
InChI:   InChI=1/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12-,20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.545 g/mol  logS: -7.45154  SlogP: 7.21049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203066  Sterimol/B1: 3.31414  Sterimol/B2: 3.35597  Sterimol/B3: 7.08843
  Sterimol/B4: 7.63935  Sterimol/L: 17.5744 
 
 Surface and Volume Properties
  Accessible surface: 700.26  Positive charged surface: 454.574  Negative charged surface: 240.501  Volume: 406.75
  Hydrophobic surface: 628.538  Hydrophilic surface: 71.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.