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PUBCHEM-ZINC03702973

 MMsINC code: MMs03049741
Type: Ionized
Formula: C17H22NOS+
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1ccc(OCC)c2
InChI:   InChI=1/C17H21NOS/c1-3-14-6-8-16(20-14)17-15-7-5-13(19-4-2)11-12(15)9-10-18-17/h5-8,11,17-18H,3-4,9-10H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.75218  SlogP: 3.01354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102736  Sterimol/B1: 2.12767  Sterimol/B2: 2.57866  Sterimol/B3: 5.15947
  Sterimol/B4: 9.2942  Sterimol/L: 15.3486 
 
 Surface and Volume Properties
  Accessible surface: 560.313  Positive charged surface: 408.785  Negative charged surface: 151.528  Volume: 298.25
  Hydrophobic surface: 474.369  Hydrophilic surface: 85.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03049740
PUBCHEM-ZINC03702973