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PUBCHEM-ZINC01998905

 MMsINC code: MMs02841371
Type: Neutral
Formula: C18H24N2S
SMILES:   S(C)c1ccccc1N(CCCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -4.25721  SlogP: 4.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18708  Sterimol/B1: 2.86582  Sterimol/B2: 4.35226  Sterimol/B3: 5.35673
  Sterimol/B4: 8.64773  Sterimol/L: 14.2316 
 
 Surface and Volume Properties
  Accessible surface: 569.436  Positive charged surface: 396.963  Negative charged surface: 172.473  Volume: 319.5
  Hydrophobic surface: 540.41  Hydrophilic surface: 29.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02841372
PUBCHEM-ZINC01998905