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PUBCHEM-ZINC06907990

MMsINC code: MMs03898152

Type: Neutral
Formula: C16H19N3O5
SMILES:   O=C1N(CC(=O)NC(C(CC)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H19N3O5/c1-3-9(2)13(15(22)23)18-12(20)8-19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-7,9,13H,3,8H2,1-2H3,(H,17,24)(H,18,20)(H,22,23)/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -3.24629  SlogP: 1.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654675  Sterimol/B1: 2.85673  Sterimol/B2: 3.28075  Sterimol/B3: 4.12588
  Sterimol/B4: 5.79347  Sterimol/L: 17.4503 
 
 Surface and Volume Properties
  Accessible surface: 563.637  Positive charged surface: 347.69  Negative charged surface: 215.947  Volume: 299.75
  Hydrophobic surface: 324.176  Hydrophilic surface: 239.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03898153
PUBCHEM-ZINC06907990