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


PUBCHEM-ZINC06380112

 MMsINC code: MMs03693701
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C24H28N2O5/c1-4-25(5-2)13-14-26-21(16-9-11-18(27)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-19(15-17)31-3/h6-12,15,20-21,27H,4-5,13-14H2,1-3H3/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)=115.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.00168  SlogP: 2.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811562  Sterimol/B1: 2.82438  Sterimol/B2: 3.71625  Sterimol/B3: 4.24
  Sterimol/B4: 8.71087  Sterimol/L: 18.2083 
 
 Surface and Volume Properties
  Accessible surface: 657.858  Positive charged surface: 455.264  Negative charged surface: 202.594  Volume: 410.125
  Hydrophobic surface: 461.801  Hydrophilic surface: 196.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs03693700
PUBCHEM-ZINC06380112