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IBS-ZINC02270566

 MMsINC code: MMs01819952
Type: Neutral
Formula: C23H16N2
SMILES:   n1(\N=C\c2c3c(ccc2)cccc3)c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H16N2/c1-2-11-19-17(8-1)9-7-10-18(19)16-24-25-22-14-5-3-12-20(22)21-13-4-6-15-23(21)25/h1-16H/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.395 g/mol  logS: -7.30049  SlogP: 5.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154829  Sterimol/B1: 2.48293  Sterimol/B2: 5.48071  Sterimol/B3: 6.3968
  Sterimol/B4: 7.10423  Sterimol/L: 14.6906 
 
 Surface and Volume Properties
  Accessible surface: 581.227  Positive charged surface: 291.152  Negative charged surface: 268.577  Volume: 324
  Hydrophobic surface: 576.497  Hydrophilic surface: 4.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.