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PUBCHEM-ZINC03730461

 MMsINC code: MMs03060769
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1c(ccc1C)C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2S/c1-13-10-14(2)12-16(11-13)18(17-5-4-15(3)21-17)20-8-6-19-7-9-20/h4-5,10-12,18-19H,6-9H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.98352  SlogP: 2.34636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32192  Sterimol/B1: 2.30316  Sterimol/B2: 4.09833  Sterimol/B3: 5.2262
  Sterimol/B4: 10.1973  Sterimol/L: 12.5579 
 
 Surface and Volume Properties
  Accessible surface: 574.437  Positive charged surface: 408.662  Negative charged surface: 165.775  Volume: 321.375
  Hydrophobic surface: 534.78  Hydrophilic surface: 39.657
 
 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:


MMs03060768
PUBCHEM-ZINC03730461