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IBS-ZINC05206139

 MMsINC code: MMs01929905
Type: Neutral
Formula: C18H20N4O5
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCC(OC)=O)C=CC=C2
InChI:   InChI=1/C18H20N4O5/c1-26-9-5-8-21-13(17(24)19-11-15(23)27-2)10-12-16(21)20-14-6-3-4-7-22(14)18(12)25/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=55.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -2.71281  SlogP: 1.2631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300542  Sterimol/B1: 2.0306  Sterimol/B2: 2.42548  Sterimol/B3: 3.92399
  Sterimol/B4: 12.242  Sterimol/L: 18.7144 
 
 Surface and Volume Properties
  Accessible surface: 650.916  Positive charged surface: 450.926  Negative charged surface: 199.99  Volume: 339.125
  Hydrophobic surface: 502.986  Hydrophilic surface: 147.93
 
 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.