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PUBCHEM-ZINC01999515

 MMsINC code: MMs02841895
Type: Neutral
Formula: C21H25NO2
SMILES:   Oc1cc(ccc1)C1(CCCN(CC(=O)c2ccccc2)C1C)C
InChI:   InChI=1/C21H25NO2/c1-16-21(2,18-10-6-11-19(23)14-18)12-7-13-22(16)15-20(24)17-8-4-3-5-9-17/h3-6,8-11,14,16,23H,7,12-13,15H2,1-2H3/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.01102  SlogP: 4.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094738  Sterimol/B1: 3.0074  Sterimol/B2: 3.04527  Sterimol/B3: 4.61901
  Sterimol/B4: 6.4125  Sterimol/L: 17.1118 
 
 Surface and Volume Properties
  Accessible surface: 575.039  Positive charged surface: 357.781  Negative charged surface: 217.257  Volume: 332.25
  Hydrophobic surface: 472.283  Hydrophilic surface: 102.756
 
 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


MMs02841896
PUBCHEM-ZINC01999515