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


IBS-ZINC04040161

 MMsINC code: MMs01876732
Type: Ionized
Formula: C21H26N3O6+
SMILES:   o1cccc1C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC
)=O
InChI:   InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,15,17,22H,8-9H2,1-5H3/p+1/t15-,17+/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)=41.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -2.83774  SlogP: 0.20264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490377  Sterimol/B1: 1.969  Sterimol/B2: 3.2793  Sterimol/B3: 4.40903
  Sterimol/B4: 8.70049  Sterimol/L: 19.77 
 
 Surface and Volume Properties
  Accessible surface: 684.387  Positive charged surface: 474.969  Negative charged surface: 209.418  Volume: 395.25
  Hydrophobic surface: 460.198  Hydrophilic surface: 224.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01876727
IBS-ZINC04040161