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ENAMINE-ZINC04501098

 MMsINC code: MMs01543565
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)NC1CCC(CC1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H24N4OS/c1-13-7-9-15(10-8-13)20-17(23)11-24-18-21-19-12-22(18)16-6-4-3-5-14(16)2/h3-6,12-13,15H,7-11H2,1-2H3,(H,20,23)/t13-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -5.64379  SlogP: 3.36272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770231  Sterimol/B1: 2.10285  Sterimol/B2: 3.02431  Sterimol/B3: 6.03977
  Sterimol/B4: 6.04551  Sterimol/L: 17.3755 
 
 Surface and Volume Properties
  Accessible surface: 615.598  Positive charged surface: 397.996  Negative charged surface: 217.601  Volume: 338
  Hydrophobic surface: 499.733  Hydrophilic surface: 115.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.