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CHEMBRIDGE-ZINC04988449

 MMsINC code: MMs00820723
Type: Ionized
Formula: C16H23N2O2+
SMILES:   O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C16H22N2O2/c1-13-10-14(2)12-17(11-13)9-5-7-15-6-3-4-8-16(15)18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1/b7-5+/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -3.68568  SlogP: 2.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12287  Sterimol/B1: 2.36242  Sterimol/B2: 3.03825  Sterimol/B3: 4.99162
  Sterimol/B4: 6.29478  Sterimol/L: 14.8353 
 
 Surface and Volume Properties
  Accessible surface: 520.568  Positive charged surface: 357.051  Negative charged surface: 163.517  Volume: 288.25
  Hydrophobic surface: 416.618  Hydrophilic surface: 103.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00820722
CHEMBRIDGE-ZINC04988449