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


NCID-ZINC05922217

MMsINC code: MMs02511132

Type: Neutral
Formula: C18H21N3O6
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1c1ccc(OC)cc1
InChI:   InChI=1/C18H21N3O6/c1-10-8-20(18(23)19-16(10)22)15-7-13-14(27-15)9-26-17(21(13)24)11-3-5-12(25-2)6-4-11/h3-6,8,13-15,17,24H,7,9H2,1-2H3,(H,19,22,23)/t13-,14+,15-,17-/m1/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)=74.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -2.25881  SlogP: 1.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533947  Sterimol/B1: 3.27469  Sterimol/B2: 3.79854  Sterimol/B3: 4.81592
  Sterimol/B4: 5.56324  Sterimol/L: 18.7359 
 
 Surface and Volume Properties
  Accessible surface: 605.237  Positive charged surface: 413.665  Negative charged surface: 191.572  Volume: 331.5
  Hydrophobic surface: 439.791  Hydrophilic surface: 165.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.