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CHEMBRIDGE-ZINC04821119

 MMsINC code: MMs00793304
Type: Neutral
Formula: C23H24N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)N(CC)c1ccccc1
InChI:   InChI=1/C23H24N2O4/c1-2-25(18-8-4-3-5-9-18)22(27)16-12-14-17(15-13-16)24-21(26)19-10-6-7-11-20(19)23(28)29/h3-9,12-15,19-20H,2,10-11H2,1H3,(H,24,26)(H,28,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.70548  SlogP: 3.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056456  Sterimol/B1: 2.55319  Sterimol/B2: 3.15936  Sterimol/B3: 5.78745
  Sterimol/B4: 6.84273  Sterimol/L: 18.54 
 
 Surface and Volume Properties
  Accessible surface: 646.436  Positive charged surface: 400.175  Negative charged surface: 246.261  Volume: 372.875
  Hydrophobic surface: 480.888  Hydrophilic surface: 165.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00793305
CHEMBRIDGE-ZINC04821119