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CHEMBLOCK-ZINC04474069

 MMsINC code: MMs00552420
Type: Neutral
Formula: C22H29NO2
SMILES:   OC1(CC(N(CC1C)C)C)CC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-17-15-23(3)18(2)14-21(17,24)16-22(25,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,24-25H,14-16H2,1-3H3/t17-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.90228  SlogP: 3.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359939  Sterimol/B1: 4.03038  Sterimol/B2: 4.48454  Sterimol/B3: 5.14421
  Sterimol/B4: 7.47576  Sterimol/L: 13.4105 
 
 Surface and Volume Properties
  Accessible surface: 543.494  Positive charged surface: 374.92  Negative charged surface: 168.574  Volume: 347.25
  Hydrophobic surface: 470.833  Hydrophilic surface: 72.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00552421
CHEMBLOCK-ZINC04474069