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NCID-ZINC01577017

 MMsINC code: MMs02235414
Type: Neutral
Formula: C20H23NO2
SMILES:   Oc1cc2c3cc(ccc3ccc2cc1)C(O)CN(CC)CC
InChI:   InChI=1/C20H23NO2/c1-3-21(4-2)13-20(23)16-8-7-14-5-6-15-9-10-17(22)12-19(15)18(14)11-16/h5-12,20,22-23H,3-4,13H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -5.10202  SlogP: 4.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503571  Sterimol/B1: 2.48823  Sterimol/B2: 3.96542  Sterimol/B3: 4.83131
  Sterimol/B4: 7.01237  Sterimol/L: 15.379 
 
 Surface and Volume Properties
  Accessible surface: 578.357  Positive charged surface: 350.671  Negative charged surface: 206.952  Volume: 320.5
  Hydrophobic surface: 445.847  Hydrophilic surface: 132.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02235415
NCID-ZINC01577017