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IBS-ZINC05346120

 MMsINC code: MMs01941767
Type: Tautomer
Formula: C20H28N6
SMILES:   n1cnc2n(c(C)c(c2c1NCCCN(CC)CC)C)-c1ccncc1
InChI:   InChI=1/C20H28N6/c1-5-25(6-2)13-7-10-22-19-18-15(3)16(4)26(20(18)24-14-23-19)17-8-11-21-12-9-17/h8-9,11-12,14H,5-7,10,13H2,1-4H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.486 g/mol  logS: -3.61009  SlogP: 3.57614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421  Sterimol/B1: 2.23255  Sterimol/B2: 4.06353  Sterimol/B3: 5.23716
  Sterimol/B4: 6.07183  Sterimol/L: 19.0737 
 
 Surface and Volume Properties
  Accessible surface: 671.349  Positive charged surface: 519.68  Negative charged surface: 145.728  Volume: 368
  Hydrophobic surface: 541.99  Hydrophilic surface: 129.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01941766
IBS-ZINC05346120