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ENAMINE-ZINC05428078

 MMsINC code: MMs01611833
Type: Neutral
Formula: C22H21N5O4
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C
InChI:   InChI=1/C22H21N5O4/c1-4-31-22(30)19-14(3)25-13(2)18(19)17(28)11-26-12-23-20-16(21(26)29)10-24-27(20)15-8-6-5-7-9-15/h5-10,12,25H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -4.3251  SlogP: 2.99244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266006  Sterimol/B1: 2.15783  Sterimol/B2: 2.5269  Sterimol/B3: 4.73504
  Sterimol/B4: 10.1994  Sterimol/L: 19.0927 
 
 Surface and Volume Properties
  Accessible surface: 704.105  Positive charged surface: 422.585  Negative charged surface: 281.521  Volume: 388.125
  Hydrophobic surface: 522.871  Hydrophilic surface: 181.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.