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ASINEX-ZINC02276262

 MMsINC code: MMs00267304
Type: Neutral
Formula: C20H26N4OS
SMILES:   s1c2c(ncnc2N(CCCC)CC)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H26N4OS/c1-5-7-8-24(6-2)18-17-16(21-12-22-18)14-9-13-11-25-20(3,4)10-15(13)23-19(14)26-17/h9,12H,5-8,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.8275  SlogP: 4.98357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679027  Sterimol/B1: 2.36259  Sterimol/B2: 3.30723  Sterimol/B3: 5.36782
  Sterimol/B4: 7.73371  Sterimol/L: 19.2448 
 
 Surface and Volume Properties
  Accessible surface: 650.103  Positive charged surface: 469.261  Negative charged surface: 175.197  Volume: 363.125
  Hydrophobic surface: 464.454  Hydrophilic surface: 185.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.