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PUBCHEM-ZINC03702955

 MMsINC code: MMs03049733
Type: Ionized
Formula: C20H30N2OS+2
SMILES:   s1c(ccc1C)C1[NH2+]CCc2c1ccc(OCC[NH+](CC)CC)c2
InChI:   InChI=1/C20H28N2OS/c1-4-22(5-2)12-13-23-17-7-8-18-16(14-17)10-11-21-20(18)19-9-6-15(3)24-19/h6-9,14,20-21H,4-5,10-13H2,1-3H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.539 g/mol  logS: -3.75112  SlogP: 1.66439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798255  Sterimol/B1: 3.20196  Sterimol/B2: 3.99594  Sterimol/B3: 4.10231
  Sterimol/B4: 7.89611  Sterimol/L: 16.466 
 
 Surface and Volume Properties
  Accessible surface: 657.934  Positive charged surface: 480.575  Negative charged surface: 177.36  Volume: 368.125
  Hydrophobic surface: 561.057  Hydrophilic surface: 96.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03049732
PUBCHEM-ZINC03702955