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MDPI-ZINC04235198

 MMsINC code: MMs02184170
Type: Neutral
Formula: C23H19N3O2
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\Cc1cccnc1)/C)c1ccccc1)cccc2
InChI:   InChI=1/C23H19N3O2/c1-16(25-15-17-8-7-13-24-14-17)21-22(27)19-11-5-6-12-20(19)26(23(21)28)18-9-3-2-4-10-18/h2-14,27H,15H2,1H3/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -4.55997  SlogP: 4.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118112  Sterimol/B1: 2.10105  Sterimol/B2: 4.85716  Sterimol/B3: 6.47042
  Sterimol/B4: 7.14605  Sterimol/L: 15.1495 
 
 Surface and Volume Properties
  Accessible surface: 635.065  Positive charged surface: 386.069  Negative charged surface: 248.996  Volume: 357.875
  Hydrophobic surface: 552.689  Hydrophilic surface: 82.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02184171
MDPI-ZINC04235198