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


ASINEX-ZINC05054711

 MMsINC code: MMs00440590
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC1CC[NH2+]CC1
InChI:   InChI=1/C15H22N2O4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-11-4-6-16-7-5-11/h8-9,11,16H,4-7H2,1-3H3,(H,17,18)/p+1

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)=61.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -1.97708  SlogP: 0.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723105  Sterimol/B1: 2.00949  Sterimol/B2: 3.27428  Sterimol/B3: 4.05476
  Sterimol/B4: 9.34678  Sterimol/L: 15.8103 
 
 Surface and Volume Properties
  Accessible surface: 566.878  Positive charged surface: 496.228  Negative charged surface: 70.6503  Volume: 292.625
  Hydrophobic surface: 454.247  Hydrophilic surface: 112.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00440589
ASINEX-ZINC05054711