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CHEMBRIDGE-ZINC04038367

 MMsINC code: MMs00760352
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCC(CC1C(C)C)(CCNCc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-19(2)23-17-24(14-16-27-23,21-7-5-4-6-8-21)13-15-25-18-20-9-11-22(26-3)12-10-20/h4-12,19,23,25H,13-18H2,1-3H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.38179  SlogP: 5.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120346  Sterimol/B1: 2.24068  Sterimol/B2: 4.2773  Sterimol/B3: 4.88148
  Sterimol/B4: 11.2458  Sterimol/L: 16.5142 
 
 Surface and Volume Properties
  Accessible surface: 680.755  Positive charged surface: 484.511  Negative charged surface: 196.245  Volume: 393.125
  Hydrophobic surface: 605.781  Hydrophilic surface: 74.974
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00760353
CHEMBRIDGE-ZINC04038367