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


NCID-ZINC05812793

 MMsINC code: MMs02501775
Type: Neutral
Formula: C22H23N5O5
SMILES:   O(Cc1ccccc1)c1cc(ccc1)CC1=CN(COC(CN=[N+]=[N-])CO)C(=O)NC1=O
InChI:   InChI=1/C22H23N5O5/c23-26-24-11-20(13-28)32-15-27-12-18(21(29)25-22(27)30)9-17-7-4-8-19(10-17)31-14-16-5-2-1-3-6-16/h1-8,10,12,20,28H,9,11,13-15H2,(H,25,29,30)/t20-/m1/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)=71.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.456 g/mol  logS: -3.77602  SlogP: 3.15547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12693  Sterimol/B1: 3.54846  Sterimol/B2: 5.31083  Sterimol/B3: 5.70288
  Sterimol/B4: 7.86606  Sterimol/L: 16.0465 
 
 Surface and Volume Properties
  Accessible surface: 676.608  Positive charged surface: 407.335  Negative charged surface: 269.273  Volume: 401
  Hydrophobic surface: 452.583  Hydrophilic surface: 224.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.