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ENAMINE-ZINC05797914

 MMsINC code: MMs01640247
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2CCCCC2C)C1=O)CC
InChI:   InChI=1/C20H27N3O4/c1-4-20(15-8-10-16(27-3)11-9-15)18(25)23(19(26)21-20)13-17(24)22-12-6-5-7-14(22)2/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,26)/t14-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.52969  SlogP: 2.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851412  Sterimol/B1: 2.42927  Sterimol/B2: 3.40232  Sterimol/B3: 5.03229
  Sterimol/B4: 7.9709  Sterimol/L: 18.0189 
 
 Surface and Volume Properties
  Accessible surface: 621.204  Positive charged surface: 440.946  Negative charged surface: 180.258  Volume: 359.75
  Hydrophobic surface: 485.956  Hydrophilic surface: 135.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.