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IBS-ZINC02282379

 MMsINC code: MMs01823193
Type: Tautomer
Formula: C21H22N4
SMILES:   [nH]1cc(c2c1cccc2)\C=N\c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C21H22N4/c1-2-3-8-13-25-20-12-7-6-11-19(20)24-21(25)23-15-16-14-22-18-10-5-4-9-17(16)18/h4-7,9-12,14-15,22H,2-3,8,13H2,1H3/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -6.07439  SlogP: 5.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463973  Sterimol/B1: 2.15139  Sterimol/B2: 2.64795  Sterimol/B3: 3.67843
  Sterimol/B4: 11.3802  Sterimol/L: 16.1591 
 
 Surface and Volume Properties
  Accessible surface: 614.856  Positive charged surface: 383.158  Negative charged surface: 226.77  Volume: 342.875
  Hydrophobic surface: 494.851  Hydrophilic surface: 120.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01823192
IBS-ZINC02282379