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ENAMINE-ZINC05959215

 MMsINC code: MMs01648761
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1CCN(CC1)C(CNCC(O)COc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H32N2O4/c1-18-3-7-22(8-4-18)29-17-20(26)15-24-16-23(25-11-13-28-14-12-25)19-5-9-21(27-2)10-6-19/h3-10,20,23-24,26H,11-17H2,1-2H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.48123  SlogP: 2.50192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480759  Sterimol/B1: 3.25499  Sterimol/B2: 3.5301  Sterimol/B3: 4.68279
  Sterimol/B4: 7.7128  Sterimol/L: 22.2845 
 
 Surface and Volume Properties
  Accessible surface: 726.642  Positive charged surface: 537.088  Negative charged surface: 189.554  Volume: 405.875
  Hydrophobic surface: 654.725  Hydrophilic surface: 71.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01648762
ENAMINE-ZINC05959215