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IBS-ZINC05048655

 MMsINC code: MMs01917916
Type: Tautomer
Formula: C24H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C24H24N4/c1-15(2)17-9-11-18(12-10-17)26-23-13-19(16(3)4)20(14-25)24-27-21-7-5-6-8-22(21)28(23)24/h5-13,15-16,26H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.62892  SlogP: 6.01698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13117  Sterimol/B1: 2.35347  Sterimol/B2: 3.13354  Sterimol/B3: 5.87908
  Sterimol/B4: 9.53597  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 641.229  Positive charged surface: 397.76  Negative charged surface: 243.469  Volume: 378.375
  Hydrophobic surface: 455.097  Hydrophilic surface: 186.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01917915
IBS-ZINC05048655