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CHEMDIV-ZINC01516405

 MMsINC code: MMs00867258
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C20H21N3O3/c1-13-19(14(2)23(22-13)16-8-6-5-7-9-16)21-20(24)15-10-17(25-3)12-18(11-15)26-4/h5-12H,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.23632  SlogP: 3.75864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445216  Sterimol/B1: 2.27339  Sterimol/B2: 2.32434  Sterimol/B3: 5.12783
  Sterimol/B4: 7.90273  Sterimol/L: 18.8294 
 
 Surface and Volume Properties
  Accessible surface: 629.587  Positive charged surface: 411.53  Negative charged surface: 218.057  Volume: 343.75
  Hydrophobic surface: 560.284  Hydrophilic surface: 69.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.