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IBS-ZINC05249085

 MMsINC code: MMs01934856
Type: Tautomer
Formula: C25H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccc(cc1)C)=C2N1CCCC1
InChI:   InChI=1/C25H24N4/c1-17-9-11-19(12-10-17)15-20-18(2)21(16-26)24-27-22-7-3-4-8-23(22)29(24)25(20)28-13-5-6-14-28/h3-4,7-12H,5-6,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -6.26647  SlogP: 5.16247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198636  Sterimol/B1: 2.21016  Sterimol/B2: 4.45534  Sterimol/B3: 6.45099
  Sterimol/B4: 8.69188  Sterimol/L: 15.7772 
 
 Surface and Volume Properties
  Accessible surface: 621.873  Positive charged surface: 369.16  Negative charged surface: 252.713  Volume: 385
  Hydrophobic surface: 516.765  Hydrophilic surface: 105.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01934855
IBS-ZINC05249085