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IBS-ZINC05346032

 MMsINC code: MMs01941681
Type: Tautomer
Formula: C19H26N6
SMILES:   n1cnc2n(c(C)c(c2c1NCCN(CC)CC)C)-c1cccnc1
InChI:   InChI=1/C19H26N6/c1-5-24(6-2)11-10-21-18-17-14(3)15(4)25(19(17)23-13-22-18)16-8-7-9-20-12-16/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -3.40832  SlogP: 3.18604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468389  Sterimol/B1: 2.23114  Sterimol/B2: 3.37108  Sterimol/B3: 5.24379
  Sterimol/B4: 6.65797  Sterimol/L: 18.7434 
 
 Surface and Volume Properties
  Accessible surface: 638.631  Positive charged surface: 478.649  Negative charged surface: 154.48  Volume: 350
  Hydrophobic surface: 510.024  Hydrophilic surface: 128.607
 
 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:


MMs01941680
IBS-ZINC05346032