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PUBCHEM-ZINC03730695

 MMsINC code: MMs03060939
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2S/c1-13-10-14(2)12-16(11-13)17(18-15(3)4-9-21-18)20-7-5-19-6-8-20/h4,9-12,17,19H,5-8H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.8306  SlogP: 2.34636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358167  Sterimol/B1: 2.94774  Sterimol/B2: 3.01866  Sterimol/B3: 6.22594
  Sterimol/B4: 8.98778  Sterimol/L: 13.0048 
 
 Surface and Volume Properties
  Accessible surface: 563.18  Positive charged surface: 389.149  Negative charged surface: 174.031  Volume: 322
  Hydrophobic surface: 523.929  Hydrophilic surface: 39.251
 
 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:


MMs03060938
PUBCHEM-ZINC03730695