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ASINEX-ZINC00066501

MMsINC code: MMs00068156

Type: Neutral
Formula: C16H19N4S+
SMILES:   s1cc(c2c1ncnc2NCC[NH+](C)C)-c1ccccc1
InChI:   InChI=1/C16H18N4S/c1-20(2)9-8-17-15-14-13(12-6-4-3-5-7-12)10-21-16(14)19-11-18-15/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.422 g/mol  logS: -4.96027  SlogP: 1.9147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972241  Sterimol/B1: 2.95573  Sterimol/B2: 4.37461  Sterimol/B3: 5.84091
  Sterimol/B4: 6.9019  Sterimol/L: 13.9281 
 
 Surface and Volume Properties
  Accessible surface: 549.263  Positive charged surface: 392.971  Negative charged surface: 152.922  Volume: 298.375
  Hydrophobic surface: 416.577  Hydrophilic surface: 132.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00068157
ASINEX-ZINC00066501