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IBS-ZINC02133009

 MMsINC code: MMs01793369
Type: Neutral
Formula: C16H19N3O5
SMILES:   O=C1N(CC(=O)NC(CC(C)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H19N3O5/c1-9(2)7-12(15(22)23)17-13(20)8-19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -3.55974  SlogP: 1.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627388  Sterimol/B1: 3.06845  Sterimol/B2: 3.15694  Sterimol/B3: 4.07124
  Sterimol/B4: 6.62457  Sterimol/L: 16.8439 
 
 Surface and Volume Properties
  Accessible surface: 567.818  Positive charged surface: 345.318  Negative charged surface: 222.5  Volume: 303
  Hydrophobic surface: 317.885  Hydrophilic surface: 249.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01793370
IBS-ZINC02133009