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IBS-ZINC05207044

 MMsINC code: MMs01930295
Type: Tautomer
Formula: C22H22N6
SMILES:   n1c2c(n(C)c1-c1c3nc4c(nc3n(CCCC)c1N)cccc4)cccc2
InChI:   InChI=1/C22H22N6/c1-3-4-13-28-20(23)18(21-26-16-11-7-8-12-17(16)27(21)2)19-22(28)25-15-10-6-5-9-14(15)24-19/h5-12H,3-4,13,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.46 g/mol  logS: -6.62212  SlogP: 5.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610032  Sterimol/B1: 2.20271  Sterimol/B2: 2.27635  Sterimol/B3: 4.48841
  Sterimol/B4: 11.0088  Sterimol/L: 17.0257 
 
 Surface and Volume Properties
  Accessible surface: 647.595  Positive charged surface: 423.582  Negative charged surface: 224.013  Volume: 367
  Hydrophobic surface: 536.619  Hydrophilic surface: 110.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01930294
IBS-ZINC05207044