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PUBCHEM-ZINC06857393

 MMsINC code: MMs03877788
Type: Neutral
Formula: C20H29NOS
SMILES:   s1cccc1COc1ccc(cc1)CNC(CC(C)(C)C)(C)C
InChI:   InChI=1/C20H29NOS/c1-19(2,3)15-20(4,5)21-13-16-8-10-17(11-9-16)22-14-18-7-6-12-23-18/h6-12,21H,13-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.524 g/mol  logS: -5.47939  SlogP: 6.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660858  Sterimol/B1: 2.95473  Sterimol/B2: 3.1675  Sterimol/B3: 4.56754
  Sterimol/B4: 6.38924  Sterimol/L: 18.2758 
 
 Surface and Volume Properties
  Accessible surface: 621.608  Positive charged surface: 368.252  Negative charged surface: 253.356  Volume: 352
  Hydrophobic surface: 529.173  Hydrophilic surface: 92.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03877789
PUBCHEM-ZINC06857393