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PUBCHEM-ZINC03729473

 MMsINC code: MMs03060386
Type: Neutral
Formula: C22H24N2OS
SMILES:   s1cccc1C(N1CCNCC1)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/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -4.56496  SlogP: 4.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875981  Sterimol/B1: 2.24119  Sterimol/B2: 5.303  Sterimol/B3: 6.32377
  Sterimol/B4: 6.57155  Sterimol/L: 17.716 
 
 Surface and Volume Properties
  Accessible surface: 650.716  Positive charged surface: 419.318  Negative charged surface: 231.398  Volume: 365.5
  Hydrophobic surface: 610.601  Hydrophilic surface: 40.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03060387
PUBCHEM-ZINC03729473