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CHEMDIV-ZINC05153015

 MMsINC code: MMs00993492
Type: Neutral
Formula: C21H27NO2
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-2-21(23,19-11-7-4-8-12-19)20(18-9-5-3-6-10-18)17-22-13-15-24-16-14-22/h3-12,20,23H,2,13-17H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.57818  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208348  Sterimol/B1: 2.49511  Sterimol/B2: 3.69273  Sterimol/B3: 4.38834
  Sterimol/B4: 9.45779  Sterimol/L: 14.255 
 
 Surface and Volume Properties
  Accessible surface: 547.286  Positive charged surface: 400.585  Negative charged surface: 146.701  Volume: 338.25
  Hydrophobic surface: 495.281  Hydrophilic surface: 52.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00993493
CHEMDIV-ZINC05153015