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COMGENEX-ZINC06735409

 MMsINC code: MMs01197711
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28N2O2/c1-5-16-7-6-8-19-21(14-24-23(16)19)20(13-22(26)25-15(2)3)17-9-11-18(27-4)12-10-17/h6-12,14-15,20,24H,5,13H2,1-4H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.78725  SlogP: 4.78547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177243  Sterimol/B1: 2.24273  Sterimol/B2: 2.5836  Sterimol/B3: 5.8875
  Sterimol/B4: 12.2253  Sterimol/L: 16.2711 
 
 Surface and Volume Properties
  Accessible surface: 671.782  Positive charged surface: 464.97  Negative charged surface: 203.557  Volume: 378.5
  Hydrophobic surface: 547.098  Hydrophilic surface: 124.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.