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PUBCHEM-ZINC06117300

 MMsINC code: MMs03546295
Type: Neutral
Formula: C23H27NO2
SMILES:   O1C(COC12c1c(CCc3c2cccc3)cccc1)CN1CCCCC1
InChI:   InChI=1/C23H27NO2/c1-6-14-24(15-7-1)16-20-17-25-23(26-20)21-10-4-2-8-18(21)12-13-19-9-3-5-11-22(19)23/h2-5,8-11,20H,1,6-7,12-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -5.11426  SlogP: 4.19904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151442  Sterimol/B1: 2.50629  Sterimol/B2: 3.71558  Sterimol/B3: 5.16384
  Sterimol/B4: 10.2961  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 600.005  Positive charged surface: 416.997  Negative charged surface: 183.008  Volume: 354.625
  Hydrophobic surface: 584.38  Hydrophilic surface: 15.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03546296
PUBCHEM-ZINC06117300