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PUBCHEM-ZINC02010805

 MMsINC code: MMs02848958
Type: Neutral
Formula: C22H28N2OS
SMILES:   S1c2c(cccc2)C(CCN(C)C)=C(OCCN(C)C)c2c1cccc2
InChI:   InChI=1/C22H28N2OS/c1-23(2)14-13-18-17-9-5-7-11-20(17)26-21-12-8-6-10-19(21)22(18)25-16-15-24(3)4/h5-12H,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -4.60562  SlogP: 4.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131159  Sterimol/B1: 3.3016  Sterimol/B2: 3.56914  Sterimol/B3: 4.12902
  Sterimol/B4: 11.2623  Sterimol/L: 15.0102 
 
 Surface and Volume Properties
  Accessible surface: 627.552  Positive charged surface: 464.075  Negative charged surface: 163.477  Volume: 383.5
  Hydrophobic surface: 594.488  Hydrophilic surface: 33.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02848959
PUBCHEM-ZINC02010805