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CHEMDIV-ZINC06802609

 MMsINC code: MMs01029689
Type: Ionized
Formula: C17H28N3OS+
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC[NH+](CC)CC)CC
InChI:   InChI=1/C17H27N3OS/c1-4-19(5-2)10-9-18-17(21)14-7-8-16-15(13-14)20(6-3)11-12-22-16/h7-8,13H,4-6,9-12H2,1-3H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.497 g/mol  logS: -3.48379  SlogP: 1.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353858  Sterimol/B1: 2.51782  Sterimol/B2: 2.92704  Sterimol/B3: 3.92981
  Sterimol/B4: 8.02473  Sterimol/L: 17.4215 
 
 Surface and Volume Properties
  Accessible surface: 620.52  Positive charged surface: 460.263  Negative charged surface: 160.257  Volume: 338.25
  Hydrophobic surface: 450.494  Hydrophilic surface: 170.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01029688
CHEMDIV-ZINC06802609