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PUBCHEM-ZINC06534017

 MMsINC code: MMs03786004
Type: Neutral
Formula: C20H24N2OS
SMILES:   S(Cc1n(c2c(cc(OC)cc2)c1CN(C)C)C)c1ccccc1
InChI:   InChI=1/C20H24N2OS/c1-21(2)13-18-17-12-15(23-4)10-11-19(17)22(3)20(18)14-24-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.43284  SlogP: 5.4328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665066  Sterimol/B1: 2.14599  Sterimol/B2: 2.25638  Sterimol/B3: 5.16103
  Sterimol/B4: 9.05886  Sterimol/L: 18.5028 
 
 Surface and Volume Properties
  Accessible surface: 616.092  Positive charged surface: 446.291  Negative charged surface: 166.754  Volume: 346.875
  Hydrophobic surface: 569.148  Hydrophilic surface: 46.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03786005
PUBCHEM-ZINC06534017