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CHEMBRIDGE-ZINC00277053

 MMsINC code: MMs00600264
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1ccc(C)c1C[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C17H22N2OS/c1-14-6-11-21-17(14)13-18-7-9-19(10-8-18)15-4-3-5-16(12-15)20-2/h3-6,11-12H,7-10,13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.12005  SlogP: 2.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510218  Sterimol/B1: 2.70552  Sterimol/B2: 3.0267  Sterimol/B3: 4.31232
  Sterimol/B4: 6.1059  Sterimol/L: 16.4726 
 
 Surface and Volume Properties
  Accessible surface: 568.594  Positive charged surface: 396.095  Negative charged surface: 172.499  Volume: 311.25
  Hydrophobic surface: 531.554  Hydrophilic surface: 37.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00600263
CHEMBRIDGE-ZINC00277053