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ASINEX-ZINC03042432

 MMsINC code: MMs00284094
Type: Tautomer
Formula: C20H22N2
SMILES:   N(/CCc1ccccc1)=C/1\N(c2c(cc(cc2)C)C=C\1)CC
InChI:   InChI=1/C20H22N2/c1-3-22-19-11-9-16(2)15-18(19)10-12-20(22)21-14-13-17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -4.83447  SlogP: 4.48929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393904  Sterimol/B1: 2.49777  Sterimol/B2: 3.15105  Sterimol/B3: 3.25006
  Sterimol/B4: 7.76631  Sterimol/L: 17.5076 
 
 Surface and Volume Properties
  Accessible surface: 574.356  Positive charged surface: 361.583  Negative charged surface: 212.773  Volume: 316
  Hydrophobic surface: 537.003  Hydrophilic surface: 37.353
 
 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:


MMs00284093
ASINEX-ZINC03042432