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


IBS-ZINC04042896

 MMsINC code: MMs01877234
Type: Tautomer
Formula: C20H26N2O5
SMILES:   OC1=C(C(=O)C)C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25)/t18-/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)=76.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.51254  SlogP: 2.7775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124813  Sterimol/B1: 2.18186  Sterimol/B2: 3.86435  Sterimol/B3: 6.32145
  Sterimol/B4: 8.42227  Sterimol/L: 17.6706 
 
 Surface and Volume Properties
  Accessible surface: 657.568  Positive charged surface: 463.514  Negative charged surface: 194.054  Volume: 364.625
  Hydrophobic surface: 444.642  Hydrophilic surface: 212.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01877233
IBS-ZINC04042896