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MAYBRIDGE-ZINC04390266

MMsINC code: MMs02173970

Type: Neutral
Formula: C18H21N3O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc(NC(=O)CCC(O)=O)cc1)C)CC
InChI:   InChI=1/C18H21N3O5/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/h5-8H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=76.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.83628  SlogP: 2.46914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586035  Sterimol/B1: 2.27872  Sterimol/B2: 2.3785  Sterimol/B3: 5.72625
  Sterimol/B4: 7.58072  Sterimol/L: 21.0846 
 
 Surface and Volume Properties
  Accessible surface: 654.799  Positive charged surface: 406.188  Negative charged surface: 248.61  Volume: 336.25
  Hydrophobic surface: 439.613  Hydrophilic surface: 215.186
 
 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


MMs02173971
MAYBRIDGE-ZINC04390266