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CHEMDIV-ZINC05028524

 MMsINC code: MMs00980054
Type: Neutral
Formula: C20H28N2O3
SMILES:   o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)NCCC(C)C
InChI:   InChI=1/C20H28N2O3/c1-4-24-18-10-8-16(9-11-18)19-14-17(22-25-19)6-5-7-20(23)21-13-12-15(2)3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=61.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.80763  SlogP: 4.22527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254415  Sterimol/B1: 2.53185  Sterimol/B2: 3.14471  Sterimol/B3: 4.22013
  Sterimol/B4: 5.68839  Sterimol/L: 24.7187 
 
 Surface and Volume Properties
  Accessible surface: 699.521  Positive charged surface: 483.84  Negative charged surface: 215.681  Volume: 361.375
  Hydrophobic surface: 557.4  Hydrophilic surface: 142.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.