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ASINEX-ZINC00073682

 MMsINC code: MMs00069482
Type: Neutral
Formula: C13H19N3+2
SMILES:   [nH+]1c2c(n(c1)C[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -2.00735  SlogP: 0.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126853  Sterimol/B1: 3.08638  Sterimol/B2: 3.49973  Sterimol/B3: 3.5859
  Sterimol/B4: 5.64716  Sterimol/L: 13.1758 
 
 Surface and Volume Properties
  Accessible surface: 444.779  Positive charged surface: 352.296  Negative charged surface: 92.483  Volume: 234
  Hydrophobic surface: 362.157  Hydrophilic surface: 82.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00069483
ASINEX-ZINC00073682