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ASINEX-ZINC04230593

 MMsINC code: MMs00319785
Type: Neutral
Formula: C18H28N5+
SMILES:   [NH+]1(CCC(CC1)C)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C18H27N5/c1-14(2)17(22-11-9-15(3)10-12-22)18-19-20-21-23(18)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.457 g/mol  logS: -2.67637  SlogP: 2.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201476  Sterimol/B1: 3.35536  Sterimol/B2: 4.6987  Sterimol/B3: 5.21908
  Sterimol/B4: 5.28548  Sterimol/L: 15.235 
 
 Surface and Volume Properties
  Accessible surface: 555.404  Positive charged surface: 370.256  Negative charged surface: 152.328  Volume: 336
  Hydrophobic surface: 461.238  Hydrophilic surface: 94.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00319786
ASINEX-ZINC04230593