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PUBCHEM-ZINC03726835

 MMsINC code: MMs03058825
Type: Ionized
Formula: C17H23N2S+
SMILES:   s1cc(cc1C([NH+]1CCNCC1)c1ccccc1C)C
InChI:   InChI=1/C17H22N2S/c1-13-11-16(20-12-13)17(19-9-7-18-8-10-19)15-6-4-3-5-14(15)2/h3-6,11-12,17-18H,7-10H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -3.35668  SlogP: 2.03794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277209  Sterimol/B1: 2.02899  Sterimol/B2: 4.30424  Sterimol/B3: 6.63557
  Sterimol/B4: 8.11139  Sterimol/L: 13.3156 
 
 Surface and Volume Properties
  Accessible surface: 527.911  Positive charged surface: 358.521  Negative charged surface: 169.39  Volume: 302
  Hydrophobic surface: 487.474  Hydrophilic surface: 40.437
 
 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:


MMs03058824
PUBCHEM-ZINC03726835