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ENAMINE-ZINC06590785

 MMsINC code: MMs01682032
Type: Tautomer
Formula: C16H21N3O3
SMILES:   O1CCN(CC1)CC(O)Cn1cc(c2c1cccc2)\C=N\O
InChI:   InChI=1/C16H21N3O3/c20-14(11-18-5-7-22-8-6-18)12-19-10-13(9-17-21)15-3-1-2-4-16(15)19/h1-4,9-10,14,20-21H,5-8,11-12H2/b17-9+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -1.37695  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798838  Sterimol/B1: 2.81127  Sterimol/B2: 3.74776  Sterimol/B3: 3.91303
  Sterimol/B4: 7.17225  Sterimol/L: 16.8763 
 
 Surface and Volume Properties
  Accessible surface: 557.454  Positive charged surface: 400.662  Negative charged surface: 150.926  Volume: 295.75
  Hydrophobic surface: 406.222  Hydrophilic surface: 151.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01682031
ENAMINE-ZINC06590785