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IBS-ZINC00638309

 MMsINC code: MMs01756207
Type: Tautomer
Formula: C23H22N6
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2N1CCN(CC1)c1nccc(c1)C)C
InChI:   InChI=1/C23H22N6/c1-16-7-8-25-21(13-16)27-9-11-28(12-10-27)22-14-17(2)18(15-24)23-26-19-5-3-4-6-20(19)29(22)23/h3-8,13-14H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.471 g/mol  logS: -4.79884  SlogP: 3.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733908  Sterimol/B1: 2.28792  Sterimol/B2: 5.35043  Sterimol/B3: 5.68997
  Sterimol/B4: 6.9371  Sterimol/L: 17.5528 
 
 Surface and Volume Properties
  Accessible surface: 654.176  Positive charged surface: 425.446  Negative charged surface: 228.73  Volume: 378.875
  Hydrophobic surface: 532.777  Hydrophilic surface: 121.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01756206
IBS-ZINC00638309