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ENAMINE-ZINC03454253

 MMsINC code: MMs01452955
Type: Neutral
Formula: C24H21N6+
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)C(Nc1nc(nc2c1cccc2)-c1cccnc1)C
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)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.474 g/mol  logS: -6.06247  SlogP: 4.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186916  Sterimol/B1: 1.969  Sterimol/B2: 6.5664  Sterimol/B3: 6.76696
  Sterimol/B4: 8.02513  Sterimol/L: 17.8709 
 
 Surface and Volume Properties
  Accessible surface: 683.72  Positive charged surface: 470.462  Negative charged surface: 201.863  Volume: 391.625
  Hydrophobic surface: 503.145  Hydrophilic surface: 180.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01452956
ENAMINE-ZINC03454253