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IBS-ZINC05248952

 MMsINC code: MMs01934780
Type: Tautomer
Formula: C24H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)C(C)C)CCC
InChI:   InChI=1/C24H24N4/c1-4-7-18-14-23(26-19-12-10-17(11-13-19)16(2)3)28-22-9-6-5-8-21(22)27-24(28)20(18)15-25/h5-6,8-14,16,26H,4,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.62892  SlogP: 6.16108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125514  Sterimol/B1: 2.8424  Sterimol/B2: 3.17675  Sterimol/B3: 5.41942
  Sterimol/B4: 9.19376  Sterimol/L: 15.8958 
 
 Surface and Volume Properties
  Accessible surface: 644.962  Positive charged surface: 401.548  Negative charged surface: 243.415  Volume: 378.125
  Hydrophobic surface: 477.639  Hydrophilic surface: 167.323
 
 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:


MMs01934779
IBS-ZINC05248952