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ASINEX-ZINC00797960

 MMsINC code: MMs00168582
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-2-31-19-9-3-7-17(12-19)22(28)20-21(18-8-5-11-26-14-18)27(24(30)23(20)29)15-16-6-4-10-25-13-16/h3-14,21,28H,2,15H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.49181  SlogP: 3.8591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248797  Sterimol/B1: 2.22237  Sterimol/B2: 4.55595  Sterimol/B3: 5.75897
  Sterimol/B4: 8.81263  Sterimol/L: 13.3262 
 
 Surface and Volume Properties
  Accessible surface: 646.329  Positive charged surface: 427.064  Negative charged surface: 219.265  Volume: 391.5
  Hydrophobic surface: 475.945  Hydrophilic surface: 170.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00168580
ASINEX-ZINC00797960