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PUBCHEM-ZINC02037256

 MMsINC code: MMs02861805
Type: Neutral
Formula: C20H24N2S
SMILES:   S(Cc1ccccc1)c1cc2c([nH]cc2CC(N(C)C)C)cc1
InChI:   InChI=1/C20H24N2S/c1-15(22(2)3)11-17-13-21-20-10-9-18(12-19(17)20)23-14-16-7-5-4-6-8-16/h4-10,12-13,15,21H,11,14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.492 g/mol  logS: -4.72421  SlogP: 5.21917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061212  Sterimol/B1: 2.21383  Sterimol/B2: 2.65561  Sterimol/B3: 4.91575
  Sterimol/B4: 7.69839  Sterimol/L: 18.0689 
 
 Surface and Volume Properties
  Accessible surface: 607.179  Positive charged surface: 395.5  Negative charged surface: 208.052  Volume: 338.625
  Hydrophobic surface: 510.619  Hydrophilic surface: 96.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02861806
PUBCHEM-ZINC02037256