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ASINEX-ZINC00865561

 MMsINC code: MMs00199453
Type: Tautomer
Formula: C24H22N4
SMILES:   [nH]1c2c(nc1C(Cc1ccc(cc1)C)Cc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -5.93017  SlogP: 5.31656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141015  Sterimol/B1: 2.4267  Sterimol/B2: 4.17255  Sterimol/B3: 5.70426
  Sterimol/B4: 7.90899  Sterimol/L: 17.0792 
 
 Surface and Volume Properties
  Accessible surface: 643.054  Positive charged surface: 394.337  Negative charged surface: 248.717  Volume: 370.875
  Hydrophobic surface: 590.821  Hydrophilic surface: 52.233
 
 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:


MMs00199452
ASINEX-ZINC00865561