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ASINEX-ZINC04386068

 MMsINC code: MMs00330753
Type: Tautomer
Formula: C15H23N3+2
SMILES:   [nH+]1c2c(n(C(C)C)c1C[NH+]1CCCC1)cccc2
InChI:   InChI=1/C15H21N3/c1-12(2)18-14-8-4-3-7-13(14)16-15(18)11-17-9-5-6-10-17/h3-4,7-8,12H,5-6,9-11H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -2.55988  SlogP: 1.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134843  Sterimol/B1: 2.53143  Sterimol/B2: 2.5504  Sterimol/B3: 4.52507
  Sterimol/B4: 7.87984  Sterimol/L: 13.9707 
 
 Surface and Volume Properties
  Accessible surface: 490.828  Positive charged surface: 370.78  Negative charged surface: 120.048  Volume: 270.75
  Hydrophobic surface: 401.775  Hydrophilic surface: 89.053
 
 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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Parent related molecule:


MMs00330752
ASINEX-ZINC04386068