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PUBCHEM-ZINC03677260

 MMsINC code: MMs03039323
Type: Neutral
Formula: C20H26N2OS
SMILES:   S(Cc1ccccc1)c1ccc(cc1C(O)CN1CCNCC1)C
InChI:   InChI=1/C20H26N2OS/c1-16-7-8-20(24-15-17-5-3-2-4-6-17)18(13-16)19(23)14-22-11-9-21-10-12-22/h2-8,13,19,21,23H,9-12,14-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.507 g/mol  logS: -4.23279  SlogP: 3.58782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10691  Sterimol/B1: 2.32335  Sterimol/B2: 3.55465  Sterimol/B3: 3.59356
  Sterimol/B4: 11.8882  Sterimol/L: 14.1477 
 
 Surface and Volume Properties
  Accessible surface: 620.443  Positive charged surface: 433.034  Negative charged surface: 187.409  Volume: 350.625
  Hydrophobic surface: 540.702  Hydrophilic surface: 79.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03039324
PUBCHEM-ZINC03677260