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PUBCHEM-ZINC06564479

 MMsINC code: MMs03798753
Type: Neutral
Formula: C22H21N3O2
SMILES:   O(CCCCC)c1ccc(cc1)\C=C(\C#N)/c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C22H21N3O2/c1-2-3-6-13-27-18-11-9-16(10-12-18)14-17(15-23)21-24-20-8-5-4-7-19(20)22(26)25-21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,25,26)/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -6.15959  SlogP: 4.96858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525287  Sterimol/B1: 3.89716  Sterimol/B2: 4.4583  Sterimol/B3: 5.28342
  Sterimol/B4: 6.92973  Sterimol/L: 18.1061 
 
 Surface and Volume Properties
  Accessible surface: 664.684  Positive charged surface: 408.986  Negative charged surface: 253.003  Volume: 357.75
  Hydrophobic surface: 485.556  Hydrophilic surface: 179.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.