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NCID-ZINC01666767

 MMsINC code: MMs02302884
Type: Neutral
Formula: C16H26N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCN(CC(C)C)CC(C)C
InChI:   InChI=1/C16H26N2O2/c1-13(2)11-17(12-14(3)4)10-9-15-5-7-16(8-6-15)18(19)20/h5-8,13-14H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -3.56953  SlogP: 3.75127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130515  Sterimol/B1: 2.23633  Sterimol/B2: 3.95567  Sterimol/B3: 4.87945
  Sterimol/B4: 7.97993  Sterimol/L: 14.1362 
 
 Surface and Volume Properties
  Accessible surface: 546.582  Positive charged surface: 328.95  Negative charged surface: 217.631  Volume: 296.75
  Hydrophobic surface: 390.651  Hydrophilic surface: 155.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02302885
NCID-ZINC01666767