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PEAKDALE-ZINC01497764

 MMsINC code: MMs02610562
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ncccc1)-c1ccncc1
InChI:   InChI=1/C24H20N6/c1-2-6-20-19(5-1)18(16-28-20)10-14-27-23-15-22(21-7-3-4-11-26-21)29-24(30-23)17-8-12-25-13-9-17/h1-9,11-13,15-16,28H,10,14H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -5.04809  SlogP: 4.73647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655751  Sterimol/B1: 2.5629  Sterimol/B2: 6.1315  Sterimol/B3: 6.83503
  Sterimol/B4: 8.03058  Sterimol/L: 18.5523 
 
 Surface and Volume Properties
  Accessible surface: 700.057  Positive charged surface: 455.961  Negative charged surface: 234.513  Volume: 386.875
  Hydrophobic surface: 561.344  Hydrophilic surface: 138.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.