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MAYBRIDGE-ZINC03129499

 MMsINC code: MMs02161160
Type: Neutral
Formula: C18H19N3O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc(NC(=O)\C=C/C(O)=O)cc1)C)CC
InChI:   InChI=1/C18H19N3O5/c1-4-26-18(25)17-11(2)20-21(12(17)3)14-7-5-13(6-8-14)19-15(22)9-10-16(23)24/h5-10H,4H2,1-3H3,(H,19,22)(H,23,24)/b10-9-

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Potential Energy
Epot(MMFF94)=110.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.57826  SlogP: 2.24514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624016  Sterimol/B1: 2.40644  Sterimol/B2: 2.5251  Sterimol/B3: 5.59931
  Sterimol/B4: 6.40411  Sterimol/L: 19.6978 
 
 Surface and Volume Properties
  Accessible surface: 645.641  Positive charged surface: 379.845  Negative charged surface: 265.796  Volume: 331.125
  Hydrophobic surface: 445.859  Hydrophilic surface: 199.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.