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ASINEX-ZINC00135256

 MMsINC code: MMs00080960
Type: Tautomer
Formula: C20H20N4
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2N1CCCCC1)C#N
InChI:   InChI=1/C20H20N4/c21-13-16-14-7-6-8-15(14)20(23-11-4-1-5-12-23)24-18-10-3-2-9-17(18)22-19(16)24/h2-3,9-10H,1,4-8,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.408 g/mol  logS: -4.58549  SlogP: 4.16548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113977  Sterimol/B1: 3.57805  Sterimol/B2: 3.67139  Sterimol/B3: 5.77151
  Sterimol/B4: 7.59167  Sterimol/L: 13.6769 
 
 Surface and Volume Properties
  Accessible surface: 540.258  Positive charged surface: 352.743  Negative charged surface: 187.515  Volume: 319.75
  Hydrophobic surface: 435.387  Hydrophilic surface: 104.871
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00080959
ASINEX-ZINC00135256