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PUBCHEM-ZINC03726442

 MMsINC code: MMs03058503
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H24N2S/c1-14(2)15-5-7-16(8-6-15)18(17-4-3-13-21-17)20-11-9-19-10-12-20/h3-8,13-14,18-19H,9-12H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -4.22665  SlogP: 2.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115277  Sterimol/B1: 3.48865  Sterimol/B2: 3.88702  Sterimol/B3: 4.36903
  Sterimol/B4: 8.28614  Sterimol/L: 14.752 
 
 Surface and Volume Properties
  Accessible surface: 566.408  Positive charged surface: 397.821  Negative charged surface: 168.587  Volume: 319.375
  Hydrophobic surface: 490.307  Hydrophilic surface: 76.101
 
 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:


MMs03058502
PUBCHEM-ZINC03726442