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MDPI-ZINC03844734

 MMsINC code: MMs02178000
Type: Neutral
Formula: C22H14N4
SMILES:   n1c2c(ncc1-c1cc(ccc1)-c1nc3c(nc1)cccc3)cccc2
InChI:   InChI=1/C22H14N4/c1-3-10-19-17(8-1)23-13-21(25-19)15-6-5-7-16(12-15)22-14-24-18-9-2-4-11-20(18)26-22/h1-14H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.382 g/mol  logS: -4.77364  SlogP: 4.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000899525  Sterimol/B1: 2.2302  Sterimol/B2: 2.30033  Sterimol/B3: 3.2684
  Sterimol/B4: 8.70794  Sterimol/L: 17.0128 
 
 Surface and Volume Properties
  Accessible surface: 582.221  Positive charged surface: 327.401  Negative charged surface: 243.969  Volume: 323.25
  Hydrophobic surface: 501.724  Hydrophilic surface: 80.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.