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ENAMINE-ZINC03454253

 MMsINC code: MMs01452956
Type: Tautomer
Formula: C24H20N6
SMILES:   n1c(nc2c(cccc2)c1NC(C)c1ccc(-n2ccnc2)cc1)-c1cccnc1
InChI:   InChI=1/C24H20N6/c1-17(18-8-10-20(11-9-18)30-14-13-26-16-30)27-24-21-6-2-3-7-22(21)28-23(29-24)19-5-4-12-25-15-19/h2-17H,1H3,(H,27,28,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -6.08686  SlogP: 5.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040777  Sterimol/B1: 2.12862  Sterimol/B2: 5.08708  Sterimol/B3: 5.38104
  Sterimol/B4: 8.00204  Sterimol/L: 19.4681 
 
 Surface and Volume Properties
  Accessible surface: 672.344  Positive charged surface: 412.373  Negative charged surface: 249.924  Volume: 386.75
  Hydrophobic surface: 564.637  Hydrophilic surface: 107.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01452955
ENAMINE-ZINC03454253