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PUBCHEM-ZINC01470189

 MMsINC code: MMs02810575
Type: Neutral
Formula: C22H33NO2
SMILES:   O(CC(O)CN1CCc2c(C1)cccc2)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C22H33NO2/c1-21(2)18-8-10-22(3,12-18)20(21)25-15-19(24)14-23-11-9-16-6-4-5-7-17(16)13-23/h4-7,18-20,24H,8-15H2,1-3H3/t18-,19-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.511 g/mol  logS: -3.55648  SlogP: 3.90337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093181  Sterimol/B1: 2.04648  Sterimol/B2: 4.47053  Sterimol/B3: 4.63906
  Sterimol/B4: 6.99925  Sterimol/L: 18.039 
 
 Surface and Volume Properties
  Accessible surface: 627.001  Positive charged surface: 448.735  Negative charged surface: 178.266  Volume: 367.25
  Hydrophobic surface: 539.71  Hydrophilic surface: 87.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02810576
PUBCHEM-ZINC01470189