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PUBCHEM-ZINC05930568

 MMsINC code: MMs03449211
Type: Neutral
Formula: C20H20N6
SMILES:   n1c(Nc2c(cc(cc2C)C)C)cc(nc1Nc1ccc(cc1)C#N)N
InChI:   InChI=1/C20H20N6/c1-12-8-13(2)19(14(3)9-12)25-18-10-17(22)24-20(26-18)23-16-6-4-15(11-21)5-7-16/h4-10H,1-3H3,(H4,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.422 g/mol  logS: -5.61931  SlogP: 4.34294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890519  Sterimol/B1: 3.3192  Sterimol/B2: 3.40315  Sterimol/B3: 5.3017
  Sterimol/B4: 5.4814  Sterimol/L: 19.722 
 
 Surface and Volume Properties
  Accessible surface: 625.092  Positive charged surface: 391.079  Negative charged surface: 234.013  Volume: 343.75
  Hydrophobic surface: 409.067  Hydrophilic surface: 216.025
 
 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: no related molecules available.