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ENAMINE-ZINC03326025

 MMsINC code: MMs01373256
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C(CN1CCC(CC1)C)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C17H24N2O2/c1-3-17(21)18-15-6-4-14(5-7-15)16(20)12-19-10-8-13(2)9-11-19/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.26827  SlogP: 2.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020188  Sterimol/B1: 2.27991  Sterimol/B2: 2.96948  Sterimol/B3: 3.29795
  Sterimol/B4: 5.91785  Sterimol/L: 19.4781 
 
 Surface and Volume Properties
  Accessible surface: 569.48  Positive charged surface: 414.493  Negative charged surface: 154.986  Volume: 299.375
  Hydrophobic surface: 457.978  Hydrophilic surface: 111.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01373257
ENAMINE-ZINC03326025