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


CHEMBRIDGE-ZINC00707881

 MMsINC code: MMs00641376
Type: Neutral
Formula: C34H36N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCCc3ccccc3)=O)C2c2ccc(
N(C)C)cc2)C1
InChI:   InChI=1/C34H36N2O4/c1-22-31(34(38)40-19-18-23-8-6-5-7-9-23)32(25-10-14-27(15-11-25)36(2)3)33-29(35-22)20-26(21-30(33)37)24-12-16-28(39-4)17-13-24/h5-17,26,31-32H,18-21H2,1-4H3/t26-,31+,32-/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)=143.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.672 g/mol  logS: -6.37752  SlogP: 6.12217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923999  Sterimol/B1: 2.27112  Sterimol/B2: 5.01304  Sterimol/B3: 7.37857
  Sterimol/B4: 13.745  Sterimol/L: 20.3802 
 
 Surface and Volume Properties
  Accessible surface: 909.51  Positive charged surface: 631.163  Negative charged surface: 278.347  Volume: 535
  Hydrophobic surface: 839.952  Hydrophilic surface: 69.558
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00641377
CHEMBRIDGE-ZINC00707881