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ASINEX-ZINC00891603

 MMsINC code: MMs00209630
Type: Tautomer
Formula: C23H20N4
SMILES:   [nH]1c2c(nc1C(Cc1ccccc1)Cc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C23H20N4/c1-2-8-16(9-3-1)14-17(23-26-20-12-6-7-13-21(20)27-23)15-22-24-18-10-4-5-11-19(18)25-22/h1-13,17H,14-15H2,(H,24,25)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -5.45625  SlogP: 5.00814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178966  Sterimol/B1: 2.86164  Sterimol/B2: 3.86684  Sterimol/B3: 5.3013
  Sterimol/B4: 8.26292  Sterimol/L: 15.8352 
 
 Surface and Volume Properties
  Accessible surface: 619.897  Positive charged surface: 367.232  Negative charged surface: 252.665  Volume: 351.5
  Hydrophobic surface: 562.472  Hydrophilic surface: 57.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00209629
ASINEX-ZINC00891603