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NCID-ZINC01597834

 MMsINC code: MMs02251607
Type: Neutral
Formula: C19H20N2
SMILES:   N(C)(C)c1ccc(cc1)\C=C(\C#N)/c1cc(cc(c1)C)C
InChI:   InChI=1/C19H20N2/c1-14-9-15(2)11-17(10-14)18(13-20)12-16-5-7-19(8-6-16)21(3)4/h5-12H,1-4H3/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -4.89437  SlogP: 4.43362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713061  Sterimol/B1: 2.19659  Sterimol/B2: 4.14039  Sterimol/B3: 4.23924
  Sterimol/B4: 7.29734  Sterimol/L: 16.703 
 
 Surface and Volume Properties
  Accessible surface: 569.295  Positive charged surface: 376.803  Negative charged surface: 192.492  Volume: 301.25
  Hydrophobic surface: 512.658  Hydrophilic surface: 56.637
 
 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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Ions/Tautomers related molecules: no related molecules available.