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PUBCHEM-ZINC06268716

 MMsINC code: MMs03649539
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)=107.77 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: 0.0630349  Sterimol/B1: 2.01571  Sterimol/B2: 4.12019  Sterimol/B3: 4.60431
  Sterimol/B4: 4.9049  Sterimol/L: 20.2087 
 
 Surface and Volume Properties
  Accessible surface: 600.763  Positive charged surface: 451.029  Negative charged surface: 149.734  Volume: 351.375
  Hydrophobic surface: 495.677  Hydrophilic surface: 105.086
 
 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.