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NCID-ZINC01644757

 MMsINC code: MMs02285779
Type: Neutral
Formula: C16H20N2O
SMILES:   OCC=1CCN(CC=1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N2O/c19-12-13-5-8-18(9-6-13)10-7-14-11-17-16-4-2-1-3-15(14)16/h1-5,11,17,19H,6-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.95133  SlogP: 2.33477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539713  Sterimol/B1: 2.53862  Sterimol/B2: 3.06882  Sterimol/B3: 3.59249
  Sterimol/B4: 6.67797  Sterimol/L: 15.9004 
 
 Surface and Volume Properties
  Accessible surface: 514.096  Positive charged surface: 364.285  Negative charged surface: 145.092  Volume: 265.125
  Hydrophobic surface: 384.804  Hydrophilic surface: 129.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02285780
NCID-ZINC01644757