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ENAMINE-ZINC05657879

 MMsINC code: MMs01631147
Type: Neutral
Formula: C18H20N4S
SMILES:   S=C(Nc1c(cccc1CC)CC)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C18H20N4S/c1-3-12-6-5-7-13(4-2)17(12)21-18(23)20-15-9-8-14-11-19-22-16(14)10-15/h5-11H,3-4H2,1-2H3,(H,19,22)(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -6.10279  SlogP: 4.49654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633774  Sterimol/B1: 2.06503  Sterimol/B2: 2.09441  Sterimol/B3: 5.70144
  Sterimol/B4: 7.72272  Sterimol/L: 15.1834 
 
 Surface and Volume Properties
  Accessible surface: 559.641  Positive charged surface: 336.659  Negative charged surface: 217.156  Volume: 317
  Hydrophobic surface: 381.064  Hydrophilic surface: 178.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.