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ENAMINE-ZINC06879436

 MMsINC code: MMs01708364
Type: Neutral
Formula: C20H19N3O3
SMILES:   o1nc(C)c(CN2C(=O)C(NC2=O)(C)c2c3c(ccc2)cccc3)c1C
InChI:   InChI=1/C20H19N3O3/c1-12-16(13(2)26-22-12)11-23-18(24)20(3,21-19(23)25)17-10-6-8-14-7-4-5-9-15(14)17/h4-10H,11H2,1-3H3,(H,21,25)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.04851  SlogP: 3.98974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277953  Sterimol/B1: 3.56184  Sterimol/B2: 3.87911  Sterimol/B3: 5.72068
  Sterimol/B4: 6.36182  Sterimol/L: 13.894 
 
 Surface and Volume Properties
  Accessible surface: 546.385  Positive charged surface: 301.695  Negative charged surface: 238.372  Volume: 326.75
  Hydrophobic surface: 437.885  Hydrophilic surface: 108.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.