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PUBCHEM-ZINC03729199

 MMsINC code: MMs03060225
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1cc(OCC)ccc1
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-6-3-5-14(13-15)17(16-7-4-12-21-16)19-10-8-18-9-11-19/h3-7,12-13,17-18H,2,8-11H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.09988  SlogP: 1.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145503  Sterimol/B1: 2.19587  Sterimol/B2: 5.04823  Sterimol/B3: 6.2207
  Sterimol/B4: 7.04853  Sterimol/L: 15.3803 
 
 Surface and Volume Properties
  Accessible surface: 566.933  Positive charged surface: 401.397  Negative charged surface: 165.536  Volume: 311.625
  Hydrophobic surface: 498.216  Hydrophilic surface: 68.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03060224
PUBCHEM-ZINC03729199