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PUBCHEM-ZINC03702986

 MMsINC code: MMs03049755
Type: Ionized
Formula: C19H28N2OS+2
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1ccc(OCC[NH+](C)C)c2
InChI:   InChI=1/C19H26N2OS/c1-4-16-6-8-18(23-16)19-17-7-5-15(22-12-11-21(2)3)13-14(17)9-10-20-19/h5-8,13,19-20H,4,9-12H2,1-3H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.512 g/mol  logS: -3.29847  SlogP: 1.13814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739204  Sterimol/B1: 2.29123  Sterimol/B2: 2.89197  Sterimol/B3: 5.72537
  Sterimol/B4: 7.9663  Sterimol/L: 17.9557 
 
 Surface and Volume Properties
  Accessible surface: 640.49  Positive charged surface: 513.081  Negative charged surface: 127.409  Volume: 350.75
  Hydrophobic surface: 526.127  Hydrophilic surface: 114.363
 
 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:


MMs03049754
PUBCHEM-ZINC03702986