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ASINEX-ZINC04230784

 MMsINC code: MMs00320184
Type: Neutral
Formula: C22H22N6O
SMILES:   O1CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H22N6O/c1-2-5-17(6-3-1)16-28-22(24-25-26-28)21(27-11-13-29-14-12-27)19-8-9-20-18(15-19)7-4-10-23-20/h1-10,15,21H,11-14,16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -3.34856  SlogP: 3.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150983  Sterimol/B1: 2.77799  Sterimol/B2: 3.58776  Sterimol/B3: 6.5775
  Sterimol/B4: 7.14899  Sterimol/L: 16.4715 
 
 Surface and Volume Properties
  Accessible surface: 616.395  Positive charged surface: 377.825  Negative charged surface: 200.888  Volume: 368.5
  Hydrophobic surface: 541.309  Hydrophilic surface: 75.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00320185
ASINEX-ZINC04230784