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ASINEX-ZINC01154378

 MMsINC code: MMs00229554
Type: Tautomer
Formula: C22H20N4O3
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCn2ccnc2)C1=O)c1ccncc1
InChI:   InChI=1/C22H20N4O3/c27-20(17-5-2-1-3-6-17)18-19(16-7-9-23-10-8-16)26(22(29)21(18)28)13-4-12-25-14-11-24-15-25/h1-3,5-11,14-15,19,27H,4,12-13H2/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -3.0988  SlogP: 3.152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194897  Sterimol/B1: 2.43861  Sterimol/B2: 4.03986  Sterimol/B3: 5.6761
  Sterimol/B4: 8.07432  Sterimol/L: 15.9126 
 
 Surface and Volume Properties
  Accessible surface: 625.613  Positive charged surface: 422.043  Negative charged surface: 203.571  Volume: 366.125
  Hydrophobic surface: 463.979  Hydrophilic surface: 161.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00229552
ASINEX-ZINC01154378