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


FDA-ZINC03831198

 MMsINC code: MMs01727135
Type: Ionized
Formula: C26H30N3O6+
SMILES:   O(C(=O)C1C(C(C(OC)=O)C(=NC1=C)C)c1cc([N+](=O)[O-])ccc1)CC[NH
+](Cc1ccccc1)C
InChI:   InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22-24H,2,13-14,16H2,1,3-4H3/p+1/t22-,23+,24-/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)=96.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.1995  SlogP: 2.5965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141743  Sterimol/B1: 2.13678  Sterimol/B2: 3.15621  Sterimol/B3: 5.9173
  Sterimol/B4: 10.471  Sterimol/L: 16.8298 
 
 Surface and Volume Properties
  Accessible surface: 746.09  Positive charged surface: 488.093  Negative charged surface: 257.997  Volume: 466.875
  Hydrophobic surface: 571.023  Hydrophilic surface: 175.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs01727124
FDA-ZINC03831198