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PUBCHEM-ZINC02023215

 MMsINC code: MMs02857180
Type: Neutral
Formula: C19H22N2OS
SMILES:   S1c2c(N(CCCN(C)C)C(=O)C1c1ccccc1)cccc2
InChI:   InChI=1/C19H22N2OS/c1-20(2)13-8-14-21-16-11-6-7-12-17(16)23-18(19(21)22)15-9-4-3-5-10-15/h3-7,9-12,18H,8,13-14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -4.51878  SlogP: 3.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179754  Sterimol/B1: 3.56281  Sterimol/B2: 4.8869  Sterimol/B3: 5.62313
  Sterimol/B4: 6.07338  Sterimol/L: 13.0678 
 
 Surface and Volume Properties
  Accessible surface: 571.543  Positive charged surface: 380.714  Negative charged surface: 190.83  Volume: 324.875
  Hydrophobic surface: 503.009  Hydrophilic surface: 68.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02857181
PUBCHEM-ZINC02023215