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


ASINEX-ZINC02503475

 MMsINC code: MMs00274002
Type: Ionized
Formula: C22H28N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)CN1C(=O)C2C(CCCC2)C1=O
InChI:   InChI=1/C22H27N3O5/c26-20(13-25-21(27)16-3-1-2-4-17(16)22(25)28)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)30-14-29-18/h5-6,11,16-17H,1-4,7-10,12-14H2/p+1/t16-,17+

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)=62.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -3.10097  SlogP: 0.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469609  Sterimol/B1: 3.01035  Sterimol/B2: 4.12104  Sterimol/B3: 4.99733
  Sterimol/B4: 6.51091  Sterimol/L: 19.7398 
 
 Surface and Volume Properties
  Accessible surface: 686.463  Positive charged surface: 509.628  Negative charged surface: 176.835  Volume: 388.5
  Hydrophobic surface: 516.417  Hydrophilic surface: 170.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00274001
ASINEX-ZINC02503475