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IBS-ZINC05348439

 MMsINC code: MMs01943054
Type: Neutral
Formula: C19H27N6+
SMILES:   [NH+](CCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1)(CC)CC
InChI:   InChI=1/C19H26N6/c1-5-24(6-2)12-11-21-18-17-14(3)15(4)25(19(17)23-13-22-18)16-7-9-20-10-8-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.467 g/mol  logS: -3.38393  SlogP: 1.76894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492184  Sterimol/B1: 2.44401  Sterimol/B2: 3.23303  Sterimol/B3: 5.13708
  Sterimol/B4: 6.86519  Sterimol/L: 18.18 
 
 Surface and Volume Properties
  Accessible surface: 644.3  Positive charged surface: 495.991  Negative charged surface: 143.138  Volume: 356.875
  Hydrophobic surface: 504.087  Hydrophilic surface: 140.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01943055
IBS-ZINC05348439