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ASINEX-ZINC03903550

 MMsINC code: MMs00294123
Type: Neutral
Formula: C16H21N2O2+
SMILES:   O=C1N(CC[N+](CC#C)(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C16H21N2O2/c1-4-8-18(2,3)9-7-17-15(19)13-11-5-6-12(10-11)14(13)16(17)20/h1,5-6,11-14H,7-10H2,2-3H3/q+1/t11-,12+,13-,14+

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Potential Energy
Epot(MMFF94)=77.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -1.22407  SlogP: 0.503108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974926  Sterimol/B1: 2.82502  Sterimol/B2: 2.95952  Sterimol/B3: 4.25386
  Sterimol/B4: 5.16462  Sterimol/L: 16.0737 
 
 Surface and Volume Properties
  Accessible surface: 502.412  Positive charged surface: 350.795  Negative charged surface: 151.617  Volume: 275.75
  Hydrophobic surface: 369.362  Hydrophilic surface: 133.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.