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ASINEX-ZINC04719053

 MMsINC code: MMs00364920
Type: Neutral
Formula: C26H17N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1ccc(cc1)-c1nc2c(nc1-c1ccccc1)cccc2
InChI:   InChI=1/C26H17N3O2/c30-29(31)22-16-14-19(15-17-22)18-10-12-21(13-11-18)26-25(20-6-2-1-3-7-20)27-23-8-4-5-9-24(23)28-26/h1-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.441 g/mol  logS: -8.69105  SlogP: 6.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354927  Sterimol/B1: 2.38945  Sterimol/B2: 2.81897  Sterimol/B3: 3.67758
  Sterimol/B4: 9.47713  Sterimol/L: 19.7766 
 
 Surface and Volume Properties
  Accessible surface: 662.777  Positive charged surface: 308.555  Negative charged surface: 339.778  Volume: 381.625
  Hydrophobic surface: 541.944  Hydrophilic surface: 120.833
 
 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.