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IBS-ZINC06757394

 MMsINC code: MMs01968439
Type: Ionized
Formula: C18H23N6O+
SMILES:   o1cccc1-c1nc-2n(n1)C=Nc1n(CCC[NH+](C)C)c(C)c(c1-2)C
InChI:   InChI=1/C18H22N6O/c1-12-13(2)23(9-6-8-22(3)4)17-15(12)18-20-16(14-7-5-10-25-14)21-24(18)11-19-17/h5,7,10-11H,6,8-9H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=53.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.423 g/mol  logS: -4.5705  SlogP: 1.94594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362714  Sterimol/B1: 2.41349  Sterimol/B2: 2.81944  Sterimol/B3: 3.98569
  Sterimol/B4: 7.68793  Sterimol/L: 19.0779 
 
 Surface and Volume Properties
  Accessible surface: 625.998  Positive charged surface: 448.278  Negative charged surface: 177.72  Volume: 340.75
  Hydrophobic surface: 482.859  Hydrophilic surface: 143.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01968438
IBS-ZINC06757394