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ASINEX-ZINC04149328

 MMsINC code: MMs00310847
Type: Neutral
Formula: C21H20N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H20N4O/c1-15-2-7-19-20(12-15)24-21(23-19)17(14-22)13-16-3-5-18(6-4-16)25-8-10-26-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,23,24)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -4.96345  SlogP: 3.7721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223349  Sterimol/B1: 3.42198  Sterimol/B2: 3.45863  Sterimol/B3: 3.85075
  Sterimol/B4: 4.59483  Sterimol/L: 20.4044 
 
 Surface and Volume Properties
  Accessible surface: 613.798  Positive charged surface: 403.178  Negative charged surface: 210.62  Volume: 341.625
  Hydrophobic surface: 496.777  Hydrophilic surface: 117.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.