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IBS-ZINC02395314

 MMsINC code: MMs01849976
Type: Ionized
Formula: C22H31N6OS+
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCC[NH+]1CCOCC1)-n1nc(cc1C)C
InChI:   InChI=1/C22H30N6OS/c1-15-14-16(2)28(26-15)22-24-20(23-8-5-9-27-10-12-29-13-11-27)19-17-6-3-4-7-18(17)30-21(19)25-22/h14H,3-13H2,1-2H3,(H,23,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.597 g/mol  logS: -5.49838  SlogP: 2.08968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330111  Sterimol/B1: 2.4041  Sterimol/B2: 3.23067  Sterimol/B3: 3.3628
  Sterimol/B4: 14.1377  Sterimol/L: 17.511 
 
 Surface and Volume Properties
  Accessible surface: 744.905  Positive charged surface: 578.316  Negative charged surface: 161.686  Volume: 419.375
  Hydrophobic surface: 647.644  Hydrophilic surface: 97.261
 
 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:


MMs01849975
IBS-ZINC02395314