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IBS-ZINC05255297

 MMsINC code: MMs01935396
Type: Tautomer
Formula: C24H26N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)Cc1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C24H26N6/c1-18-8-9-20(19(2)14-18)16-28-10-12-29(13-11-28)23-22-15-27-30(24(22)26-17-25-23)21-6-4-3-5-7-21/h3-9,14-15,17H,10-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -6.05397  SlogP: 4.02094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523809  Sterimol/B1: 2.15112  Sterimol/B2: 3.17245  Sterimol/B3: 4.74206
  Sterimol/B4: 8.25279  Sterimol/L: 19.9768 
 
 Surface and Volume Properties
  Accessible surface: 693.351  Positive charged surface: 480.148  Negative charged surface: 209.29  Volume: 399.375
  Hydrophobic surface: 611.298  Hydrophilic surface: 82.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01935395
IBS-ZINC05255297