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CHEMDIV-ZINC04111029

 MMsINC code: MMs00927054
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C1CC(=O)N(C1)C1CCCC1
InChI:   InChI=1/C22H32N2O4/c1-3-27-19-10-9-16(13-20(19)28-4-2)11-12-23-22(26)17-14-21(25)24(15-17)18-7-5-6-8-18/h9-10,13,17-18H,3-8,11-12,14-15H2,1-2H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.1574  SlogP: 2.93377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570571  Sterimol/B1: 2.48819  Sterimol/B2: 3.09578  Sterimol/B3: 5.94188
  Sterimol/B4: 8.5254  Sterimol/L: 21.0198 
 
 Surface and Volume Properties
  Accessible surface: 737.485  Positive charged surface: 537.538  Negative charged surface: 199.946  Volume: 394.75
  Hydrophobic surface: 598.743  Hydrophilic surface: 138.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.