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ENAMINE-ZINC02644149

 MMsINC code: MMs01270888
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C(NC1CCCCC1)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-13(20)18-16(14-8-4-2-5-9-14)12-17(21)19-15-10-6-3-7-11-15/h2,4-5,8-9,15-16H,3,6-7,10-12H2,1H3,(H,18,20)(H,19,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.064  SlogP: 2.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691862  Sterimol/B1: 2.19618  Sterimol/B2: 3.40319  Sterimol/B3: 4.10038
  Sterimol/B4: 7.69858  Sterimol/L: 16.4517 
 
 Surface and Volume Properties
  Accessible surface: 567.516  Positive charged surface: 390.754  Negative charged surface: 176.762  Volume: 296.875
  Hydrophobic surface: 496.743  Hydrophilic surface: 70.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.