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PUBCHEM-ZINC06378926

 MMsINC code: MMs03692229
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(CCN(C)C)c1ccccc1\C=C\C(=O)c1cccnc1
InChI:   InChI=1/C18H20N2O2/c1-20(2)12-13-22-18-8-4-3-6-15(18)9-10-17(21)16-7-5-11-19-14-16/h3-11,14H,12-13H2,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -2.65364  SlogP: 2.9181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333345  Sterimol/B1: 2.35667  Sterimol/B2: 3.9715  Sterimol/B3: 4.68719
  Sterimol/B4: 7.66242  Sterimol/L: 16.6868 
 
 Surface and Volume Properties
  Accessible surface: 582.816  Positive charged surface: 413.736  Negative charged surface: 169.08  Volume: 304
  Hydrophobic surface: 530.211  Hydrophilic surface: 52.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03692230
PUBCHEM-ZINC06378926