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CHEMBRIDGE-ZINC01179440

 MMsINC code: MMs00681624
Type: Ionized
Formula: C23H32N3O2S+
SMILES:   s1cccc1C[NH+]1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C23H31N3O2S/c1-2-28-22-8-4-3-7-21(22)25-13-15-26(16-14-25)23(27)19-9-11-24(12-10-19)18-20-6-5-17-29-20/h3-8,17,19H,2,9-16,18H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -3.66223  SlogP: 2.5569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462474  Sterimol/B1: 2.57715  Sterimol/B2: 3.60499  Sterimol/B3: 3.63404
  Sterimol/B4: 8.66317  Sterimol/L: 19.331 
 
 Surface and Volume Properties
  Accessible surface: 712.586  Positive charged surface: 497.381  Negative charged surface: 215.205  Volume: 418.625
  Hydrophobic surface: 631.09  Hydrophilic surface: 81.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00681623
CHEMBRIDGE-ZINC01179440