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ASINEX-ZINC00797949

 MMsINC code: MMs00168553
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=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/h2-13,19-20H,14H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -3.06294  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789023  Sterimol/B1: 3.36168  Sterimol/B2: 4.70715  Sterimol/B3: 5.40666
  Sterimol/B4: 5.42373  Sterimol/L: 18.371 
 
 Surface and Volume Properties
  Accessible surface: 618.834  Positive charged surface: 401.969  Negative charged surface: 216.866  Volume: 371.5
  Hydrophobic surface: 477.639  Hydrophilic surface: 141.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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