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


IFLAB-ZINC04568715

 MMsINC code: MMs02059301
Type: Ionized
Formula: C20H24N3O6+
SMILES:   o1cccc1CNC(=O)C(=O)NCC([NH+]1CCOCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H23N3O6/c24-19(21-11-15-2-1-7-27-15)20(25)22-12-16(23-5-8-26-9-6-23)14-3-4-17-18(10-14)29-13-28-17/h1-4,7,10,16H,5-6,8-9,11-13H2,(H,21,24)(H,22,25)/p+1/t16-/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)=72.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -3.34313  SlogP: -0.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740488  Sterimol/B1: 3.40547  Sterimol/B2: 4.19128  Sterimol/B3: 4.85731
  Sterimol/B4: 5.40771  Sterimol/L: 19.6844 
 
 Surface and Volume Properties
  Accessible surface: 666.349  Positive charged surface: 466.226  Negative charged surface: 200.123  Volume: 371
  Hydrophobic surface: 494.786  Hydrophilic surface: 171.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02059300
IFLAB-ZINC04568715