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CHEMDIV-ZINC04111078

 MMsINC code: MMs00927091
Type: Neutral
Formula: C19H22N2O3
SMILES:   O1CCCC1CNC(=O)C(n1cccc1C(=O)c1ccccc1)C
InChI:   InChI=1/C19H22N2O3/c1-14(19(23)20-13-16-9-6-12-24-16)21-11-5-10-17(21)18(22)15-7-3-2-4-8-15/h2-5,7-8,10-11,14,16H,6,9,12-13H2,1H3,(H,20,23)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -3.14264  SlogP: 2.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536181  Sterimol/B1: 2.14531  Sterimol/B2: 3.2672  Sterimol/B3: 5.19398
  Sterimol/B4: 7.36162  Sterimol/L: 18.0778 
 
 Surface and Volume Properties
  Accessible surface: 606.328  Positive charged surface: 390.767  Negative charged surface: 215.561  Volume: 324.875
  Hydrophobic surface: 506.966  Hydrophilic surface: 99.362
 
 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: no related molecules available.