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PUBCHEM-ZINC03717938

 MMsINC code: MMs03055907
Type: Ionized
Formula: C22H28N2OS+2
SMILES:   s1cc(c2c1cccc2)C([NH+]1CCC[NH2+]CC1)c1cc(OCC)ccc1
InChI:   InChI=1/C22H26N2OS/c1-2-25-18-8-5-7-17(15-18)22(24-13-6-11-23-12-14-24)20-16-26-21-10-4-3-9-19(20)21/h3-5,7-10,15-16,22-23H,2,6,11-14H2,1H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -4.97102  SlogP: 2.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150821  Sterimol/B1: 2.71308  Sterimol/B2: 4.01173  Sterimol/B3: 5.8769
  Sterimol/B4: 9.2083  Sterimol/L: 15.9775 
 
 Surface and Volume Properties
  Accessible surface: 644.378  Positive charged surface: 450.478  Negative charged surface: 192.242  Volume: 379.75
  Hydrophobic surface: 556.916  Hydrophilic surface: 87.462
 
 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:


MMs03055906
PUBCHEM-ZINC03717938