logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


AURORAFEINCHEMIE-ZINC04081925

 MMsINC code: MMs00467113
Type: Neutral
Formula: C18H19N3O5
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(O)=O)C)C1=O)C
InChI:   InChI=1/C18H19N3O5/c1-9(15(22)23)21-16(24)18(2)14-11(6-7-20(18)17(21)25)12-8-10(26-3)4-5-13(12)19-14/h4-5,8-9,19H,6-7H2,1-3H3,(H,22,23)/t9-,18-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.02373  SlogP: 1.99657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125964  Sterimol/B1: 1.969  Sterimol/B2: 2.42129  Sterimol/B3: 6.06707
  Sterimol/B4: 6.77988  Sterimol/L: 17.9031 
 
 Surface and Volume Properties
  Accessible surface: 569.985  Positive charged surface: 379.183  Negative charged surface: 185.396  Volume: 317.875
  Hydrophobic surface: 379.993  Hydrophilic surface: 189.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00467114
AURORAFEINCHEMIE-ZINC04081925