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ASINEX-ZINC04578491

 MMsINC code: MMs00353590
Type: Neutral
Formula: C21H14N2
SMILES:   n1c2cc(ccc2nc2c3c(c4c(c12)cccc4)cccc3)C
InChI:   InChI=1/C21H14N2/c1-13-10-11-18-19(12-13)23-21-17-9-5-3-7-15(17)14-6-2-4-8-16(14)20(21)22-18/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.357 g/mol  logS: -6.72924  SlogP: 5.39782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328706  Sterimol/B1: 2.10347  Sterimol/B2: 2.51207  Sterimol/B3: 5.5183
  Sterimol/B4: 6.59064  Sterimol/L: 14.7264 
 
 Surface and Volume Properties
  Accessible surface: 523.052  Positive charged surface: 275.328  Negative charged surface: 225.919  Volume: 294.125
  Hydrophobic surface: 482.258  Hydrophilic surface: 40.794
 
 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.