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


CHEMBRIDGE-ZINC00707873

 MMsINC code: MMs00641370
Type: Neutral
Formula: C28H32N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCC)=O)C2c2ccc(N(C)C)cc
2)C1
InChI:   InChI=1/C28H32N2O4/c1-6-34-28(32)25-17(2)29-23-15-20(18-9-13-22(33-5)14-10-18)16-24(31)27(23)26(25)19-7-11-21(12-8-19)30(3)4/h7-14,20,25-26H,6,15-16H2,1-5H3/t20-,25+,26+/m0/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)=139.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.574 g/mol  logS: -4.87536  SlogP: 4.8994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900016  Sterimol/B1: 2.40504  Sterimol/B2: 3.66499  Sterimol/B3: 5.54039
  Sterimol/B4: 11.2751  Sterimol/L: 19.8484 
 
 Surface and Volume Properties
  Accessible surface: 769.773  Positive charged surface: 580.615  Negative charged surface: 189.158  Volume: 455.75
  Hydrophobic surface: 678.632  Hydrophilic surface: 91.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs00641371
CHEMBRIDGE-ZINC00707873