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AURORAFEINCHEMIE-ZINC06665624

 MMsINC code: MMs00477948
Type: Neutral
Formula: C28H18N2O
SMILES:   O=C1N(c2c(-c3nc(c4c(c13)cccc4)-c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C28H18N2O/c31-28-25-21-15-7-8-16-22(21)26(19-11-3-1-4-12-19)29-27(25)23-17-9-10-18-24(23)30(28)20-13-5-2-6-14-20/h1-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.465 g/mol  logS: -8.83734  SlogP: 6.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426564  Sterimol/B1: 3.57823  Sterimol/B2: 3.67376  Sterimol/B3: 5.19187
  Sterimol/B4: 7.91029  Sterimol/L: 18.1782 
 
 Surface and Volume Properties
  Accessible surface: 640.543  Positive charged surface: 339.439  Negative charged surface: 283.177  Volume: 390
  Hydrophobic surface: 606.672  Hydrophilic surface: 33.871
 
 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.