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


IBS-ZINC01755023

 MMsINC code: MMs01772859
Type: Tautomer
Formula: C22H20N2O7
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C22H20N2O7/c1-13-4-6-15(7-5-13)20(27)18-19(14-8-10-16(11-9-14)24(30)31)23(22(29)21(18)28)12-2-3-17(25)26/h4-11,18-19H,2-3,12H2,1H3,(H,25,26)/t18-,19-/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)=98.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.409 g/mol  logS: -5.10462  SlogP: 2.81502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119792  Sterimol/B1: 2.96444  Sterimol/B2: 4.7366  Sterimol/B3: 5.76167
  Sterimol/B4: 6.57484  Sterimol/L: 16.7778 
 
 Surface and Volume Properties
  Accessible surface: 627.088  Positive charged surface: 336.647  Negative charged surface: 290.441  Volume: 371.25
  Hydrophobic surface: 352.143  Hydrophilic surface: 274.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01772856
IBS-ZINC01755023