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PUBCHEM-ZINC03729473

 MMsINC code: MMs03060387
Type: Ionized
Formula: C22H25N2OS+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C22H24N2OS/c1-2-6-18(7-3-1)17-25-20-9-4-8-19(16-20)22(21-10-5-15-26-21)24-13-11-23-12-14-24/h1-10,15-16,22-23H,11-14,17H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.54057  SlogP: 3.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121765  Sterimol/B1: 2.19013  Sterimol/B2: 5.22088  Sterimol/B3: 6.81196
  Sterimol/B4: 7.10334  Sterimol/L: 17.0036 
 
 Surface and Volume Properties
  Accessible surface: 660.653  Positive charged surface: 428.211  Negative charged surface: 232.442  Volume: 373.375
  Hydrophobic surface: 611.089  Hydrophilic surface: 49.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03060386
PUBCHEM-ZINC03729473