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MAYBRIDGE-ZINC00092305

 MMsINC code: MMs02130482
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1c(nnc1-c1ccc(cc1)C(C)(C)C)-c1ccccc1NC(=O)C
InChI:   InChI=1/C20H21N3O2/c1-13(24)21-17-8-6-5-7-16(17)19-23-22-18(25-19)14-9-11-15(12-10-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -8.2666  SlogP: 4.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212425  Sterimol/B1: 1.969  Sterimol/B2: 3.48418  Sterimol/B3: 3.76332
  Sterimol/B4: 8.91458  Sterimol/L: 17.1767 
 
 Surface and Volume Properties
  Accessible surface: 607.749  Positive charged surface: 364.526  Negative charged surface: 243.224  Volume: 331.75
  Hydrophobic surface: 465.894  Hydrophilic surface: 141.855
 
 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.