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IBS-ZINC02329256

 MMsINC code: MMs01833929
Type: Ionized
Formula: C21H29N6OS+
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC[NH+]1CCOCC1)-n1nc(cc1C)C
InChI:   InChI=1/C21H28N6OS/c1-14-13-15(2)27(25-14)21-23-19(22-7-8-26-9-11-28-12-10-26)18-16-5-3-4-6-17(16)29-20(18)24-21/h13H,3-12H2,1-2H3,(H,22,23,24)/p+1

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Potential Energy
Epot(MMFF94)=94.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.57 g/mol  logS: -5.29661  SlogP: 1.69958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306155  Sterimol/B1: 2.78309  Sterimol/B2: 2.92916  Sterimol/B3: 3.30651
  Sterimol/B4: 11.8143  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 710.42  Positive charged surface: 548.614  Negative charged surface: 156.337  Volume: 399.5
  Hydrophobic surface: 616.938  Hydrophilic surface: 93.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01833928
IBS-ZINC02329256