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CHEMDIV-ZINC05142279

 MMsINC code: MMs00991575
Type: Neutral
Formula: C20H24N2O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H24N2O2/c1-15-8-5-6-11-17(15)21-19(23)14-22-13-7-12-18(22)20(24)16-9-3-2-4-10-16/h2-4,7,9-10,12-13,15,17H,5-6,8,11,14H2,1H3,(H,21,23)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.79332  SlogP: 3.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724834  Sterimol/B1: 2.31612  Sterimol/B2: 3.29609  Sterimol/B3: 3.94814
  Sterimol/B4: 8.63063  Sterimol/L: 16.4124 
 
 Surface and Volume Properties
  Accessible surface: 588.477  Positive charged surface: 379.249  Negative charged surface: 209.229  Volume: 331.875
  Hydrophobic surface: 512.806  Hydrophilic surface: 75.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.