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CHEMBRIDGE-ZINC02822034

 MMsINC code: MMs00719004
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCCCN(Cc1ccccc1)C)c1cc(OCC)ccc1
InChI:   InChI=1/C20H27NO2/c1-3-22-19-12-9-13-20(16-19)23-15-8-7-14-21(2)17-18-10-5-4-6-11-18/h4-6,9-13,16H,3,7-8,14-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.88218  SlogP: 4.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287907  Sterimol/B1: 2.73603  Sterimol/B2: 3.88703  Sterimol/B3: 3.90766
  Sterimol/B4: 5.31249  Sterimol/L: 22.7224 
 
 Surface and Volume Properties
  Accessible surface: 649.657  Positive charged surface: 459.459  Negative charged surface: 190.199  Volume: 339.5
  Hydrophobic surface: 606.605  Hydrophilic surface: 43.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00719005
CHEMBRIDGE-ZINC02822034