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IBS-ZINC05557371

 MMsINC code: MMs01955817
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)NC(C)(C)C)-c1ccccc1C
InChI:   InChI=1/C20H21N3O2/c1-13-9-5-6-10-14(13)17-21-19(25-23-17)16-12-8-7-11-15(16)18(24)22-20(2,3)4/h5-12H,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -7.63925  SlogP: 4.24032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857146  Sterimol/B1: 2.44631  Sterimol/B2: 3.25101  Sterimol/B3: 5.4652
  Sterimol/B4: 8.75906  Sterimol/L: 15.7943 
 
 Surface and Volume Properties
  Accessible surface: 604.781  Positive charged surface: 365.719  Negative charged surface: 239.062  Volume: 331.875
  Hydrophobic surface: 513.363  Hydrophilic surface: 91.418
 
 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.