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CHEMBRIDGE-ZINC04739923

 MMsINC code: MMs00781693
Type: Neutral
Formula: C21H20N4O2
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C21H20N4O2/c1-26-18-6-7-19-20(13-18)24-21(23-19)16(14-22)12-15-2-4-17(5-3-15)25-8-10-27-11-9-25/h2-7,12-13H,8-11H2,1H3,(H,23,24)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.53991  SlogP: 3.47228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550266  Sterimol/B1: 2.50859  Sterimol/B2: 2.83174  Sterimol/B3: 3.78089
  Sterimol/B4: 11.8766  Sterimol/L: 15.1373 
 
 Surface and Volume Properties
  Accessible surface: 614.496  Positive charged surface: 426.751  Negative charged surface: 187.745  Volume: 347
  Hydrophobic surface: 479.814  Hydrophilic surface: 134.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.