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PUBCHEM-ZINC01998905

 MMsINC code: MMs02841372
Type: Ionized
Formula: C18H25N2S+
SMILES:   S(C)c1ccccc1N(CCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C18H24N2S/c1-19(2)14-9-15-20(16-10-5-4-6-11-16)17-12-7-8-13-18(17)21-3/h4-8,10-13H,9,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -4.23282  SlogP: 3.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178592  Sterimol/B1: 4.08354  Sterimol/B2: 4.55887  Sterimol/B3: 5.27132
  Sterimol/B4: 7.77599  Sterimol/L: 13.9227 
 
 Surface and Volume Properties
  Accessible surface: 583.618  Positive charged surface: 404.679  Negative charged surface: 178.939  Volume: 329.5
  Hydrophobic surface: 492.497  Hydrophilic surface: 91.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02841371
PUBCHEM-ZINC01998905