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CHEMBRIDGE-ZINC04915325

 MMsINC code: MMs00811308
Type: Neutral
Formula: C22H29NO2
SMILES:   O1C(CN(CC1C)CCCCOc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C22H29NO2/c1-18-16-23(17-19(2)25-18)14-8-9-15-24-22-13-7-6-12-21(22)20-10-4-3-5-11-20/h3-7,10-13,18-19H,8-9,14-17H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.10897  SlogP: 4.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330631  Sterimol/B1: 2.44852  Sterimol/B2: 4.01863  Sterimol/B3: 4.216
  Sterimol/B4: 7.76832  Sterimol/L: 18.0345 
 
 Surface and Volume Properties
  Accessible surface: 660.522  Positive charged surface: 460.25  Negative charged surface: 195.307  Volume: 365.875
  Hydrophobic surface: 606.577  Hydrophilic surface: 53.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00811309
CHEMBRIDGE-ZINC04915325