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AURORAFEINCHEMIE-ZINC06666821

 MMsINC code: MMs00479227
Type: Neutral
Formula: C22H20N4O
SMILES:   O(C)c1cc(N2C3N4C(Nc5c4cccc5)=C(C#N)C(=C3CC2)C)ccc1
InChI:   InChI=1/C22H20N4O/c1-14-17-10-11-25(15-6-5-7-16(12-15)27-2)22(17)26-20-9-4-3-8-19(20)24-21(26)18(14)13-23/h3-9,12,22,24H,10-11H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -4.95015  SlogP: 4.22878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140497  Sterimol/B1: 3.69704  Sterimol/B2: 4.23743  Sterimol/B3: 4.72117
  Sterimol/B4: 7.63332  Sterimol/L: 14.1474 
 
 Surface and Volume Properties
  Accessible surface: 570.793  Positive charged surface: 390.54  Negative charged surface: 180.253  Volume: 344.625
  Hydrophobic surface: 451.395  Hydrophilic surface: 119.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.