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IBS-ZINC02130687

 MMsINC code: MMs01792772
Type: Neutral
Formula: C16H19N3O5
SMILES:   O=C1N(C(C(C)C)C(=O)NCCC(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H19N3O5/c1-9(2)13(14(22)17-8-7-12(20)21)19-15(23)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,13H,7-8H2,1-2H3,(H,17,22)(H,18,24)(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -2.61299  SlogP: 1.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918622  Sterimol/B1: 2.77697  Sterimol/B2: 3.7812  Sterimol/B3: 4.23415
  Sterimol/B4: 6.98918  Sterimol/L: 17.4703 
 
 Surface and Volume Properties
  Accessible surface: 558.82  Positive charged surface: 336.129  Negative charged surface: 222.691  Volume: 298.625
  Hydrophobic surface: 324.11  Hydrophilic surface: 234.71
 
 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


MMs01792773
IBS-ZINC02130687