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PUBCHEM-ZINC05957739

 MMsINC code: MMs03460465
Type: Ionized
Formula: C19H24NOS+
SMILES:   S1Cc2c(cccc2)C(OCCC[NH+](C)C)c2c1cccc2
InChI:   InChI=1/C19H23NOS/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -4.48805  SlogP: 3.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152968  Sterimol/B1: 3.04558  Sterimol/B2: 5.32371  Sterimol/B3: 5.76482
  Sterimol/B4: 7.3528  Sterimol/L: 13.6081 
 
 Surface and Volume Properties
  Accessible surface: 583.513  Positive charged surface: 415.041  Negative charged surface: 168.472  Volume: 329.875
  Hydrophobic surface: 481.327  Hydrophilic surface: 102.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03460464
PUBCHEM-ZINC05957739