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IBS-ZINC06759106

 MMsINC code: MMs01969245
Type: Tautomer
Formula: C24H26N6
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCN(CC1)c1ncccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N6/c1-17-7-9-20(10-8-17)23-19(3)27-30-22(16-18(2)26-24(23)30)29-14-12-28(13-15-29)21-6-4-5-11-25-21/h4-11,16H,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -5.30065  SlogP: 4.28854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493389  Sterimol/B1: 3.20427  Sterimol/B2: 4.44594  Sterimol/B3: 4.52718
  Sterimol/B4: 6.82197  Sterimol/L: 20.5806 
 
 Surface and Volume Properties
  Accessible surface: 709.762  Positive charged surface: 498.671  Negative charged surface: 211.091  Volume: 398.75
  Hydrophobic surface: 658.061  Hydrophilic surface: 51.701
 
 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:


MMs01969244
IBS-ZINC06759106