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ENAMINE-ZINC03196241

 MMsINC code: MMs01302993
Type: Neutral
Formula: C22H22N4O2
SMILES:   Oc1nc(nc2c1cccc2)C(C(=O)CCCNCCc1ccccc1)C#N
InChI:   InChI=1/C22H22N4O2/c23-15-18(21-25-19-10-5-4-9-17(19)22(28)26-21)20(27)11-6-13-24-14-12-16-7-2-1-3-8-16/h1-5,7-10,18,24H,6,11-14H2,(H,25,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.21386  SlogP: 3.12415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038661  Sterimol/B1: 3.44173  Sterimol/B2: 3.75612  Sterimol/B3: 4.51945
  Sterimol/B4: 6.28734  Sterimol/L: 22.4923 
 
 Surface and Volume Properties
  Accessible surface: 705.795  Positive charged surface: 422.972  Negative charged surface: 276.558  Volume: 370.25
  Hydrophobic surface: 513.513  Hydrophilic surface: 192.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01302994
ENAMINE-ZINC03196241