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ASINEX-ZINC00658939

 MMsINC code: MMs00146336
Type: Neutral
Formula: C25H20N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1c2c(ccc1OC)cccc2)C)-c1ccccc1
InChI:   InChI=1/C25H20N4O2/c1-15-21-23(22-18-11-7-6-8-16(18)12-13-20(22)30-2)19(14-26)24(27)31-25(21)29(28-15)17-9-4-3-5-10-17/h3-13,23H,27H2,1-2H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -6.99427  SlogP: 4.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183336  Sterimol/B1: 2.49584  Sterimol/B2: 3.81494  Sterimol/B3: 6.00768
  Sterimol/B4: 8.01007  Sterimol/L: 17.3009 
 
 Surface and Volume Properties
  Accessible surface: 642.473  Positive charged surface: 362.352  Negative charged surface: 275.106  Volume: 389.375
  Hydrophobic surface: 515.698  Hydrophilic surface: 126.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.