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ENAMINE-ZINC05429411

 MMsINC code: MMs01612107
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C1N2C=C(C=CC2=NC(=C1)COC(=O)c1c(n(nc1C)-c1ccccc1)C)C
InChI:   InChI=1/C22H20N4O3/c1-14-9-10-19-23-17(11-20(27)25(19)12-14)13-29-22(28)21-15(2)24-26(16(21)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.76035  SlogP: 3.24414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751838  Sterimol/B1: 2.67936  Sterimol/B2: 3.13173  Sterimol/B3: 4.94414
  Sterimol/B4: 7.7853  Sterimol/L: 19.0568 
 
 Surface and Volume Properties
  Accessible surface: 684.02  Positive charged surface: 373.62  Negative charged surface: 310.4  Volume: 372
  Hydrophobic surface: 571.494  Hydrophilic surface: 112.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.