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CHEMDIV-ZINC00452474

 MMsINC code: MMs00853679
Type: Tautomer
Formula: C17H16N2
SMILES:   n1c2c(n(CC(C)=C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C17H16N2/c1-13(2)12-19-16-11-7-6-10-15(16)18-17(19)14-8-4-3-5-9-14/h3-11H,1,12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.329 g/mol  logS: -4.89743  SlogP: 4.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115247  Sterimol/B1: 2.47343  Sterimol/B2: 2.55095  Sterimol/B3: 4.32197
  Sterimol/B4: 7.90146  Sterimol/L: 13.753 
 
 Surface and Volume Properties
  Accessible surface: 482.457  Positive charged surface: 273.322  Negative charged surface: 209.136  Volume: 263.75
  Hydrophobic surface: 420.073  Hydrophilic surface: 62.384
 
 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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Parent related molecule:


MMs00853678
CHEMDIV-ZINC00452474