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PUBCHEM-ZINC04019142

 MMsINC code: MMs03087425
Type: Neutral
Formula: C22H35NO2
SMILES:   O(CC(O)CN1CCc2c(C1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H35NO2/c1-16(2)21-9-8-17(3)12-22(21)25-15-20(24)14-23-11-10-18-6-4-5-7-19(18)13-23/h4-7,16-17,20-22,24H,8-15H2,1-3H3/t17-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.527 g/mol  logS: -4.59887  SlogP: 4.14937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520329  Sterimol/B1: 2.39078  Sterimol/B2: 2.83845  Sterimol/B3: 4.47442
  Sterimol/B4: 7.73033  Sterimol/L: 18.2793 
 
 Surface and Volume Properties
  Accessible surface: 647.001  Positive charged surface: 469.464  Negative charged surface: 177.537  Volume: 375.625
  Hydrophobic surface: 547.296  Hydrophilic surface: 99.705
 
 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


MMs03087426
PUBCHEM-ZINC04019142