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ENAMINE-ZINC03232685

 MMsINC code: MMs01319944
Type: Tautomer
Formula: C19H20N2O3
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCc3c(C1)cccc3)cc2
InChI:   InChI=1/C19H20N2O3/c22-19(13-21-8-7-14-3-1-2-4-15(14)12-21)20-16-5-6-17-18(11-16)24-10-9-23-17/h1-6,11H,7-10,12-13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.68623  SlogP: 2.72097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467336  Sterimol/B1: 3.14509  Sterimol/B2: 3.33752  Sterimol/B3: 3.80914
  Sterimol/B4: 6.63444  Sterimol/L: 17.7185 
 
 Surface and Volume Properties
  Accessible surface: 585.861  Positive charged surface: 416.483  Negative charged surface: 169.378  Volume: 311.75
  Hydrophobic surface: 524.168  Hydrophilic surface: 61.693
 
 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:


MMs01319943
ENAMINE-ZINC03232685