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ASINEX-ZINC03899976

 MMsINC code: MMs00292926
Type: Neutral
Formula: C20H14N2O2
SMILES:   OC(=O)c1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1
InChI:   InChI=1/C20H14N2O2/c23-20(24)13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -5.40982  SlogP: 4.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111844  Sterimol/B1: 2.46249  Sterimol/B2: 3.1027  Sterimol/B3: 4.81919
  Sterimol/B4: 9.64239  Sterimol/L: 14.6442 
 
 Surface and Volume Properties
  Accessible surface: 541.035  Positive charged surface: 297.434  Negative charged surface: 238.063  Volume: 298.375
  Hydrophobic surface: 403.111  Hydrophilic surface: 137.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00292927
ASINEX-ZINC03899976