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MDPI-ZINC03845206

 MMsINC code: MMs02178495
Type: Neutral
Formula: C22H18N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1\C=C\c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C22H18N2O2/c23-21-16-22(24(25)26)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23H2/b13-11+,14-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -7.01745  SlogP: 5.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373488  Sterimol/B1: 2.31514  Sterimol/B2: 2.53004  Sterimol/B3: 3.27464
  Sterimol/B4: 9.13023  Sterimol/L: 17.2101 
 
 Surface and Volume Properties
  Accessible surface: 623.041  Positive charged surface: 293.475  Negative charged surface: 329.566  Volume: 336.75
  Hydrophobic surface: 501.321  Hydrophilic surface: 121.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.