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ASINEX-ZINC04860140

 MMsINC code: MMs00387146
Type: Neutral
Formula: C17H26N5+
SMILES:   [NH+]1(CCCC1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C17H25N5/c1-14(2)16(21-11-6-7-12-21)17-18-19-20-22(17)13-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.43 g/mol  logS: -2.02085  SlogP: 1.65347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201664  Sterimol/B1: 2.3587  Sterimol/B2: 3.24535  Sterimol/B3: 5.65434
  Sterimol/B4: 7.39932  Sterimol/L: 14.0076 
 
 Surface and Volume Properties
  Accessible surface: 556.295  Positive charged surface: 349.845  Negative charged surface: 172.999  Volume: 318.875
  Hydrophobic surface: 477.646  Hydrophilic surface: 78.649
 
 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


MMs00387147
ASINEX-ZINC04860140