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AURORAFEINCHEMIE-ZINC03958343

 MMsINC code: MMs00459585
Type: Neutral
Formula: C22H14N2O
SMILES:   O=C1N(c2c(-c3nc4c(cc13)cccc4)cccc2)c1ccccc1
InChI:   InChI=1/C22H14N2O/c25-22-18-14-15-8-4-6-12-19(15)23-21(18)17-11-5-7-13-20(17)24(22)16-9-2-1-3-10-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.367 g/mol  logS: -6.41096  SlogP: 5.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044781  Sterimol/B1: 2.88946  Sterimol/B2: 3.62162  Sterimol/B3: 3.62458
  Sterimol/B4: 8.04708  Sterimol/L: 16.2603 
 
 Surface and Volume Properties
  Accessible surface: 551.401  Positive charged surface: 295.8  Negative charged surface: 244.735  Volume: 312.25
  Hydrophobic surface: 501.484  Hydrophilic surface: 49.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.