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ASINEX-ZINC04898922

 MMsINC code: MMs00398905
Type: Ionized
Formula: C22H32N7O+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc2n(nnc12)Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C22H31N7O/c1-22(2,3)21-24-19(23-10-7-11-28-12-14-30-15-13-28)18-20(25-21)29(27-26-18)16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.546 g/mol  logS: -3.558  SlogP: 1.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607559  Sterimol/B1: 2.54433  Sterimol/B2: 3.97384  Sterimol/B3: 4.53828
  Sterimol/B4: 9.57844  Sterimol/L: 19.4165 
 
 Surface and Volume Properties
  Accessible surface: 733.571  Positive charged surface: 550.993  Negative charged surface: 182.578  Volume: 418.875
  Hydrophobic surface: 557.082  Hydrophilic surface: 176.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00398904
ASINEX-ZINC04898922