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IBS-ZINC02193472

 MMsINC code: MMs01798097
Type: Neutral
Formula: C24H15NO2
SMILES:   O1C(=N\C(=C/c2c3c(cc4c2cccc4)cccc3)\C1=O)c1ccccc1
InChI:   InChI=1/C24H15NO2/c26-24-22(25-23(27-24)16-8-2-1-3-9-16)15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h1-15H/b22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.389 g/mol  logS: -8.81277  SlogP: 5.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380117  Sterimol/B1: 3.01092  Sterimol/B2: 3.29596  Sterimol/B3: 5.42476
  Sterimol/B4: 6.90317  Sterimol/L: 17.133 
 
 Surface and Volume Properties
  Accessible surface: 584.316  Positive charged surface: 299.115  Negative charged surface: 269.675  Volume: 334.75
  Hydrophobic surface: 528.033  Hydrophilic surface: 56.283
 
 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.