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PUBCHEM-ZINC06692301

 MMsINC code: MMs03839934
Type: Neutral
Formula: C20H28N2O4
SMILES:   OCC1N(CCC1)C(=O)CC(CC=C)C(=O)NC(CO)c1ccccc1
InChI:   InChI=1/C20H28N2O4/c1-2-7-16(12-19(25)22-11-6-10-17(22)13-23)20(26)21-18(14-24)15-8-4-3-5-9-15/h2-5,8-9,16-18,23-24H,1,6-7,10-14H2,(H,21,26)/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -2.38834  SlogP: 1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951719  Sterimol/B1: 2.2879  Sterimol/B2: 4.01589  Sterimol/B3: 4.06534
  Sterimol/B4: 8.33423  Sterimol/L: 17.8916 
 
 Surface and Volume Properties
  Accessible surface: 649.105  Positive charged surface: 468.319  Negative charged surface: 180.786  Volume: 362.625
  Hydrophobic surface: 492.34  Hydrophilic surface: 156.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.