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ENAMINE-ZINC03550794

 MMsINC code: MMs01503414
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1ccccc1
InChI:   InChI=1/C20H19N3O3/c1-14-19(15(2)23(22-14)17-11-7-4-8-12-17)20(25)26-13-18(24)21-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.54373  SlogP: 3.28464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864092  Sterimol/B1: 2.25529  Sterimol/B2: 4.21367  Sterimol/B3: 4.57979
  Sterimol/B4: 7.30998  Sterimol/L: 19.281 
 
 Surface and Volume Properties
  Accessible surface: 644.089  Positive charged surface: 358.816  Negative charged surface: 285.273  Volume: 339.875
  Hydrophobic surface: 547.031  Hydrophilic surface: 97.058
 
 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.