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ASINEX-ZINC00322538

 MMsINC code: MMs00118513
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(c1ccccc1)c1nc(nc(Oc2ccccc2)n1)NC(C)(C)C
InChI:   InChI=1/C19H20N4O2/c1-19(2,3)23-16-20-17(24-14-10-6-4-7-11-14)22-18(21-16)25-15-12-8-5-9-13-15/h4-13H,1-3H3,(H,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -6.59893  SlogP: 4.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547798  Sterimol/B1: 2.34063  Sterimol/B2: 2.72285  Sterimol/B3: 4.89957
  Sterimol/B4: 11.057  Sterimol/L: 14.2419 
 
 Surface and Volume Properties
  Accessible surface: 599.873  Positive charged surface: 366.253  Negative charged surface: 233.62  Volume: 327.625
  Hydrophobic surface: 501.336  Hydrophilic surface: 98.537
 
 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.