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


NIH-ZINC04039421

 MMsINC code: MMs02528369
Type: Tautomer
Formula: C26H31N3O6
SMILES:   O(CC=C)c1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([
nH]c1C)C(OC)=O
InChI:   InChI=1/C26H31N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h7-11,22,27,30H,1,12-14H2,2-6H3/b23-20+/t22-/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)=130.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.549 g/mol  logS: -3.75883  SlogP: 3.06174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101974  Sterimol/B1: 4.58552  Sterimol/B2: 4.66374  Sterimol/B3: 6.48856
  Sterimol/B4: 7.4853  Sterimol/L: 18.6513 
 
 Surface and Volume Properties
  Accessible surface: 771.816  Positive charged surface: 539.963  Negative charged surface: 231.853  Volume: 461.625
  Hydrophobic surface: 553.423  Hydrophilic surface: 218.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02528367
NIH-ZINC04039421