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ASINEX-ZINC03042423

 MMsINC code: MMs00284092
Type: Tautomer
Formula: C19H20N2
SMILES:   N(/CCc1ccccc1)=C/1\N(c2c(C=C\1)cccc2)CC
InChI:   InChI=1/C19H20N2/c1-2-21-18-11-7-6-10-17(18)12-13-19(21)20-15-14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -4.36055  SlogP: 4.18087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420348  Sterimol/B1: 2.46374  Sterimol/B2: 3.06879  Sterimol/B3: 3.22419
  Sterimol/B4: 7.93724  Sterimol/L: 16.7401 
 
 Surface and Volume Properties
  Accessible surface: 543.036  Positive charged surface: 336.418  Negative charged surface: 206.618  Volume: 297
  Hydrophobic surface: 505.846  Hydrophilic surface: 37.19
 
 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:


MMs00284091
ASINEX-ZINC03042423