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ENAMINE-ZINC07061120

 MMsINC code: MMs01721690
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C(C)C)c1ccc(cc1OC)C(=O)NNC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C22H27N3O5/c1-14(2)30-19-11-10-17(12-20(19)29-4)22(28)25-24-21(27)13-18(23-15(3)26)16-8-6-5-7-9-16/h5-12,14,18H,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.40043  SlogP: 2.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399464  Sterimol/B1: 3.53442  Sterimol/B2: 3.78623  Sterimol/B3: 4.57455
  Sterimol/B4: 7.89464  Sterimol/L: 21.3564 
 
 Surface and Volume Properties
  Accessible surface: 756.173  Positive charged surface: 485.84  Negative charged surface: 270.333  Volume: 401.75
  Hydrophobic surface: 570.96  Hydrophilic surface: 185.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.