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ASINEX-ZINC04860128

 MMsINC code: MMs00387122
Type: Ionized
Formula: C19H24N5OS+
SMILES:   s1cccc1C([NH+]1CCC(O)CC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H23N5OS/c25-16-9-11-23(12-10-16)18(17-7-4-14-26-17)19-20-21-22-24(19)13-8-15-5-2-1-3-6-15/h1-7,14,16,18,25H,8-13H2/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.66213  SlogP: 1.46817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197905  Sterimol/B1: 3.08663  Sterimol/B2: 4.02937  Sterimol/B3: 7.48384
  Sterimol/B4: 7.62534  Sterimol/L: 16.1228 
 
 Surface and Volume Properties
  Accessible surface: 617.373  Positive charged surface: 346.031  Negative charged surface: 237.476  Volume: 360
  Hydrophobic surface: 525.143  Hydrophilic surface: 92.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00387121
ASINEX-ZINC04860128