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PUBCHEM-ZINC04098588

 MMsINC code: MMs03091100
Type: Neutral
Formula: C22H29NO2
SMILES:   OC(CC1N(C)C(CCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.77684  SlogP: 4.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659969  Sterimol/B1: 2.99497  Sterimol/B2: 3.51812  Sterimol/B3: 4.23262
  Sterimol/B4: 6.78102  Sterimol/L: 19.0498 
 
 Surface and Volume Properties
  Accessible surface: 628.653  Positive charged surface: 402.292  Negative charged surface: 226.361  Volume: 355.75
  Hydrophobic surface: 557.197  Hydrophilic surface: 71.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091101
PUBCHEM-ZINC04098588