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NCID-ZINC01668974

 MMsINC code: MMs02305085
Type: Neutral
Formula: C19H22N2OS
SMILES:   s1c2c(nc1-c1ccccc1OCCN(CC)CC)cccc2
InChI:   InChI=1/C19H22N2OS/c1-3-21(4-2)13-14-22-17-11-7-5-9-15(17)19-20-16-10-6-8-12-18(16)23-19/h5-12H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -5.35834  SlogP: 4.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1158  Sterimol/B1: 2.13777  Sterimol/B2: 4.20381  Sterimol/B3: 5.75244
  Sterimol/B4: 8.5024  Sterimol/L: 14.2731 
 
 Surface and Volume Properties
  Accessible surface: 568.785  Positive charged surface: 377.66  Negative charged surface: 191.124  Volume: 332
  Hydrophobic surface: 509.502  Hydrophilic surface: 59.283
 
 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


MMs02305086
NCID-ZINC01668974