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ASINEX-ZINC00877745

 MMsINC code: MMs00204503
Type: Neutral
Formula: C20H24N4OS
SMILES:   s1c2c(ncnc2NC2CCCCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H24N4OS/c1-20(2)9-15-12(10-25-20)8-14-16-17(26-19(14)24-15)18(22-11-21-16)23-13-6-4-3-5-7-13/h8,11,13H,3-7,9-10H2,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.79628  SlogP: 5.10177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329018  Sterimol/B1: 2.50468  Sterimol/B2: 3.13026  Sterimol/B3: 3.8148
  Sterimol/B4: 6.38537  Sterimol/L: 19.8694 
 
 Surface and Volume Properties
  Accessible surface: 619.568  Positive charged surface: 446.441  Negative charged surface: 167.719  Volume: 350
  Hydrophobic surface: 471.709  Hydrophilic surface: 147.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.