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PUBCHEM-ZINC06382507

 MMsINC code: MMs03697686
Type: Neutral
Formula: C23H33NO2
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1CN(CC)CC)C
InChI:   InChI=1/C23H33NO2/c1-4-24(5-2)14-16-12-19-15(13-21(16)25)6-7-18-17(19)10-11-23(3)20(18)8-9-22(23)26/h12-13,17-18,20,25H,4-11,14H2,1-3H3/t17-,18-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -4.63845  SlogP: 4.92557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139783  Sterimol/B1: 2.97194  Sterimol/B2: 4.39072  Sterimol/B3: 4.85322
  Sterimol/B4: 6.25663  Sterimol/L: 15.9996 
 
 Surface and Volume Properties
  Accessible surface: 595.471  Positive charged surface: 427.373  Negative charged surface: 168.098  Volume: 370.125
  Hydrophobic surface: 460.381  Hydrophilic surface: 135.09
 
 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


MMs03697687
PUBCHEM-ZINC06382507