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PUBCHEM-ZINC01085752

 MMsINC code: MMs02766845
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.24 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: 0.178201  Sterimol/B1: 2.18351  Sterimol/B2: 5.59007  Sterimol/B3: 5.85267
  Sterimol/B4: 6.17486  Sterimol/L: 15.1498 
 
 Surface and Volume Properties
  Accessible surface: 566.681  Positive charged surface: 392.106  Negative charged surface: 174.576  Volume: 350.625
  Hydrophobic surface: 500.368  Hydrophilic surface: 66.313
 
 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


MMs02766846
PUBCHEM-ZINC01085752