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PUBCHEM-ZINC03730763

 MMsINC code: MMs03060975
Type: Ionized
Formula: C17H23N2S+
SMILES:   s1cc(cc1)C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2S/c1-13-9-14(2)11-16(10-13)17(15-3-8-20-12-15)19-6-4-18-5-7-19/h3,8-12,17-18H,4-7H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -3.51721  SlogP: 2.03794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301552  Sterimol/B1: 2.16306  Sterimol/B2: 3.40526  Sterimol/B3: 6.79295
  Sterimol/B4: 8.46355  Sterimol/L: 13.2281 
 
 Surface and Volume Properties
  Accessible surface: 547.811  Positive charged surface: 370.481  Negative charged surface: 177.33  Volume: 304.75
  Hydrophobic surface: 506.589  Hydrophilic surface: 41.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03060974
PUBCHEM-ZINC03730763