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CHEMDIV-ZINC06750750

 MMsINC code: MMs01013559
Type: Ionized
Formula: C22H34N3O2S+
SMILES:   S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C22H33N3O2S/c1-17-14-18(2)16-24(15-17)11-5-10-23-21(26)8-9-22(27)25-12-13-28-20-7-4-3-6-19(20)25/h3-4,6-7,17-18H,5,8-16H2,1-2H3,(H,23,26)/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -3.82059  SlogP: 1.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165083  Sterimol/B1: 2.37545  Sterimol/B2: 2.81986  Sterimol/B3: 4.22325
  Sterimol/B4: 7.51806  Sterimol/L: 23.1368 
 
 Surface and Volume Properties
  Accessible surface: 745.605  Positive charged surface: 546.687  Negative charged surface: 198.917  Volume: 414.25
  Hydrophobic surface: 576.644  Hydrophilic surface: 168.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01013558
CHEMDIV-ZINC06750750