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PUBCHEM-ZINC03687350

 MMsINC code: MMs03041974
Type: Neutral
Formula: C21H26N2OS
SMILES:   S(C)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C21H26N2OS/c1-3-24-15-11-12-19-18(14-15)16(8-6-7-13-22)21(23-19)17-9-4-5-10-20(17)25-2/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -5.59888  SlogP: 5.23687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149462  Sterimol/B1: 4.90306  Sterimol/B2: 5.17204  Sterimol/B3: 5.27052
  Sterimol/B4: 7.38758  Sterimol/L: 17.2196 
 
 Surface and Volume Properties
  Accessible surface: 658.901  Positive charged surface: 449.618  Negative charged surface: 205.284  Volume: 363.75
  Hydrophobic surface: 519.384  Hydrophilic surface: 139.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041975
PUBCHEM-ZINC03687350