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PUBCHEM-ZINC04626628

 MMsINC code: MMs03142898
Type: Neutral
Formula: C20H23NO2
SMILES:   O1C(COC12c1c(CCc3c2cccc3)cccc1)CN(C)C
InChI:   InChI=1/C20H23NO2/c1-21(2)13-17-14-22-20(23-17)18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,17H,11-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.36011  SlogP: 3.27474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148066  Sterimol/B1: 2.45732  Sterimol/B2: 5.81583  Sterimol/B3: 5.98511
  Sterimol/B4: 7.07557  Sterimol/L: 12.5621 
 
 Surface and Volume Properties
  Accessible surface: 549.995  Positive charged surface: 387.947  Negative charged surface: 162.049  Volume: 314.5
  Hydrophobic surface: 534.434  Hydrophilic surface: 15.561
 
 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


MMs03142899
PUBCHEM-ZINC04626628