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CHEMDIV-ZINC05153062

 MMsINC code: MMs00993504
Type: Neutral
Formula: C22H29NO2
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-18(2)22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)17-23-13-15-25-16-14-23/h3-12,18,21,24H,13-17H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.77995  SlogP: 3.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274854  Sterimol/B1: 2.08441  Sterimol/B2: 4.93974  Sterimol/B3: 5.62259
  Sterimol/B4: 6.63432  Sterimol/L: 12.3421 
 
 Surface and Volume Properties
  Accessible surface: 573.798  Positive charged surface: 410.35  Negative charged surface: 163.448  Volume: 357.5
  Hydrophobic surface: 512.311  Hydrophilic surface: 61.487
 
 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


MMs00993505
CHEMDIV-ZINC05153062