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PUBCHEM-ZINC03640816

 MMsINC code: MMs03031214
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCC#N)C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C22H29NO2/c1-22-11-10-18-17-7-5-16(24-2)14-15(17)4-6-19(18)20(22)8-9-21(22)25-13-3-12-23/h5,7,14,18-21H,3-4,6,8-11,13H2,1-2H3/t18-,19+,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.23519  SlogP: 4.85015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204285  Sterimol/B1: 2.75731  Sterimol/B2: 2.9713  Sterimol/B3: 5.50521
  Sterimol/B4: 9.58872  Sterimol/L: 15.0373 
 
 Surface and Volume Properties
  Accessible surface: 575.468  Positive charged surface: 426.25  Negative charged surface: 149.217  Volume: 346.5
  Hydrophobic surface: 466.35  Hydrophilic surface: 109.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.