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ASINEX-ZINC00797949

 MMsINC code: MMs00168552
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,20,27H,14H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -3.1646  SlogP: 3.469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13533  Sterimol/B1: 3.08012  Sterimol/B2: 3.59245  Sterimol/B3: 4.82802
  Sterimol/B4: 7.28058  Sterimol/L: 15.2631 
 
 Surface and Volume Properties
  Accessible surface: 577.543  Positive charged surface: 401.605  Negative charged surface: 175.938  Volume: 370.25
  Hydrophobic surface: 422.273  Hydrophilic surface: 155.27
 
 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:


MMs00168551
ASINEX-ZINC00797949