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PUBCHEM-ZINC05515946

 MMsINC code: MMs03294923
Type: Neutral
Formula: C18H21NO2
SMILES:   O1CCCOc2c1cc(cc2)C(N)CCc1ccccc1
InChI:   InChI=1/C18H21NO2/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-6,8,10,13,16H,4,7,9,11-12,19H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.53231  SlogP: 3.57597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754575  Sterimol/B1: 2.17541  Sterimol/B2: 3.49949  Sterimol/B3: 4.9451
  Sterimol/B4: 5.05152  Sterimol/L: 16.8926 
 
 Surface and Volume Properties
  Accessible surface: 545.222  Positive charged surface: 367.384  Negative charged surface: 177.838  Volume: 291.5
  Hydrophobic surface: 480.323  Hydrophilic surface: 64.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03294924
PUBCHEM-ZINC05515946