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NCID-ZINC01726219

 MMsINC code: MMs02349935
Type: Neutral
Formula: C16H17N2O2+
SMILES:   O=C1c2c(cccc2)C(=O)c2[n+](C)c(n(c12)C(C)C)C
InChI:   InChI=1/C16H17N2O2/c1-9(2)18-10(3)17(4)13-14(18)16(20)12-8-6-5-7-11(12)15(13)19/h5-9H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -3.2054  SlogP: 2.43202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706842  Sterimol/B1: 3.61678  Sterimol/B2: 3.62776  Sterimol/B3: 4.00225
  Sterimol/B4: 6.08829  Sterimol/L: 13.0146 
 
 Surface and Volume Properties
  Accessible surface: 477.746  Positive charged surface: 317.636  Negative charged surface: 160.11  Volume: 267
  Hydrophobic surface: 353.66  Hydrophilic surface: 124.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.