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CHEMDIV-ZINC04191177

 MMsINC code: MMs00931675
Type: Neutral
Formula: C22H20N4
SMILES:   n1n(c2CC(c3nc4c(nc3-c2c1C)cccc4)(C)C)-c1ccccc1
InChI:   InChI=1/C22H20N4/c1-14-19-18(26(25-14)15-9-5-4-6-10-15)13-22(2,3)21-20(19)23-16-11-7-8-12-17(16)24-21/h4-12H,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -4.47484  SlogP: 4.62459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629678  Sterimol/B1: 2.33467  Sterimol/B2: 3.65706  Sterimol/B3: 3.71671
  Sterimol/B4: 8.9114  Sterimol/L: 17.24 
 
 Surface and Volume Properties
  Accessible surface: 591.409  Positive charged surface: 353.548  Negative charged surface: 237.861  Volume: 340
  Hydrophobic surface: 517.394  Hydrophilic surface: 74.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.