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ASINEX-ZINC04697424

 MMsINC code: MMs00360936
Type: Neutral
Formula: C25H20N4O2
SMILES:   Oc1ccccc1/C(=N/NC(=O)c1nc(cc(n1)-c1ccccc1)-c1ccccc1)/C
InChI:   InChI=1/C25H20N4O2/c1-17(20-14-8-9-15-23(20)30)28-29-25(31)24-26-21(18-10-4-2-5-11-18)16-22(27-24)19-12-6-3-7-13-19/h2-16,30H,1H3,(H,29,31)/b28-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.0074  SlogP: 4.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322078  Sterimol/B1: 2.37082  Sterimol/B2: 3.21623  Sterimol/B3: 4.24254
  Sterimol/B4: 11.2049  Sterimol/L: 17.0577 
 
 Surface and Volume Properties
  Accessible surface: 670.944  Positive charged surface: 360.253  Negative charged surface: 300.502  Volume: 396
  Hydrophobic surface: 540.953  Hydrophilic surface: 129.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.