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ASINEX-ZINC04183068

 MMsINC code: MMs00315795
Type: Neutral
Formula: C20H20N6O2
SMILES:   o1c(nnc1Cn1nc(nn1)-c1ccc(OCCCC)cc1)-c1ccccc1
InChI:   InChI=1/C20H20N6O2/c1-2-3-13-27-17-11-9-15(10-12-17)19-22-25-26(24-19)14-18-21-23-20(28-18)16-7-5-4-6-8-16/h4-12H,2-3,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.42 g/mol  logS: -6.57646  SlogP: 3.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041749  Sterimol/B1: 3.53864  Sterimol/B2: 4.09956  Sterimol/B3: 4.42347
  Sterimol/B4: 6.56399  Sterimol/L: 22.5373 
 
 Surface and Volume Properties
  Accessible surface: 704.898  Positive charged surface: 413.836  Negative charged surface: 291.062  Volume: 358
  Hydrophobic surface: 535.296  Hydrophilic surface: 169.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.