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ASINEX-ZINC00028681

 MMsINC code: MMs00059585
Type: Neutral
Formula: C21H16N2O
SMILES:   Oc1ccc2c(cccc2)c1C1Nc2c3c(ccc2)cccc3N1
InChI:   InChI=1/C21H16N2O/c24-18-12-11-13-5-1-2-8-15(13)20(18)21-22-16-9-3-6-14-7-4-10-17(23-21)19(14)16/h1-12,21-24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -6.16908  SlogP: 5.3303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235583  Sterimol/B1: 3.2946  Sterimol/B2: 4.60569  Sterimol/B3: 4.77883
  Sterimol/B4: 6.05759  Sterimol/L: 13.0203 
 
 Surface and Volume Properties
  Accessible surface: 505.099  Positive charged surface: 294.641  Negative charged surface: 194.59  Volume: 302.75
  Hydrophobic surface: 443.431  Hydrophilic surface: 61.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.