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ENAMINE-ZINC05262063

 MMsINC code: MMs01603376
Type: Tautomer
Formula: C17H26N2O3
SMILES:   O1CCN(CC1)C(CNC(=O)Cc1ccc(OC)cc1)(C)C
InChI:   InChI=1/C17H26N2O3/c1-17(2,19-8-10-22-11-9-19)13-18-16(20)12-14-4-6-15(21-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -2.48665  SlogP: 1.46467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631131  Sterimol/B1: 2.32511  Sterimol/B2: 2.89062  Sterimol/B3: 4.9662
  Sterimol/B4: 6.40208  Sterimol/L: 17.986 
 
 Surface and Volume Properties
  Accessible surface: 584.57  Positive charged surface: 446.536  Negative charged surface: 138.034  Volume: 314
  Hydrophobic surface: 497.149  Hydrophilic surface: 87.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01603375
ENAMINE-ZINC05262063