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PUBCHEM-ZINC05869956

 MMsINC code: MMs03424730
Type: Neutral
Formula: C18H22N3OS+
SMILES:   s1cccc1C(=O)NCCc1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C18H21N3OS/c1-2-3-12-21-15-8-5-4-7-14(15)20-17(21)10-11-19-18(22)16-9-6-13-23-16/h4-9,13H,2-3,10-12H2,1H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.33239  SlogP: 3.55587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575379  Sterimol/B1: 2.45246  Sterimol/B2: 2.93583  Sterimol/B3: 3.72689
  Sterimol/B4: 10.1206  Sterimol/L: 17.5066 
 
 Surface and Volume Properties
  Accessible surface: 616.271  Positive charged surface: 373.598  Negative charged surface: 242.673  Volume: 328
  Hydrophobic surface: 498.349  Hydrophilic surface: 117.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.