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


NCID-ZINC01873100

 MMsINC code: MMs02377015
Type: Neutral
Formula: C22H18N4O9
SMILES:   O1C(N(CC1=O)CC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCC(O)=O)c1ccc([N+
](=O)[O-])cc1
InChI:   InChI=1/C22H18N4O9/c27-17(28)9-23-19(30)16(25-20(31)14-3-1-2-4-15(14)21(25)32)10-24-11-18(29)35-22(24)12-5-7-13(8-6-12)26(33)34/h1-8,16,22H,9-11H2,(H,23,30)(H,27,28)/t16-,22+/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)=105.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.405 g/mol  logS: -4.9969  SlogP: 0.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255527  Sterimol/B1: 3.01426  Sterimol/B2: 4.30957  Sterimol/B3: 6.19518
  Sterimol/B4: 9.11071  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 675.439  Positive charged surface: 340.643  Negative charged surface: 334.796  Volume: 400.5
  Hydrophobic surface: 345.517  Hydrophilic surface: 329.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02377016
NCID-ZINC01873100