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ASINEX-ZINC04875269

 MMsINC code: MMs00392152
Type: Tautomer
Formula: C18H30N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C18H28N6/c1-3-7-17(23-14-12-22(2)13-15-23)18-19-20-21-24(18)11-10-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -1.80426  SlogP: -0.46793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083382  Sterimol/B1: 2.39448  Sterimol/B2: 3.40108  Sterimol/B3: 4.22183
  Sterimol/B4: 8.62707  Sterimol/L: 17.3134 
 
 Surface and Volume Properties
  Accessible surface: 607.583  Positive charged surface: 426.595  Negative charged surface: 146.721  Volume: 353.625
  Hydrophobic surface: 491.984  Hydrophilic surface: 115.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00392151
ASINEX-ZINC04875269