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


IBS-ZINC04887781

 MMsINC code: MMs01904579
Type: Tautomer
Formula: C24H28N2O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3/c1-4-25(5-2)15-16-26-21(18-13-11-17(3)12-14-18)20(23(28)24(26)29)22(27)19-9-7-6-8-10-19/h6-14,20-21H,4-5,15-16H2,1-3H3/t20-,21-/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)=104.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.78717  SlogP: 3.38382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106829  Sterimol/B1: 3.52488  Sterimol/B2: 3.57135  Sterimol/B3: 4.35407
  Sterimol/B4: 8.4105  Sterimol/L: 16.6748 
 
 Surface and Volume Properties
  Accessible surface: 624.962  Positive charged surface: 414.13  Negative charged surface: 210.832  Volume: 394.25
  Hydrophobic surface: 487.699  Hydrophilic surface: 137.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01904578
IBS-ZINC04887781