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


SIAL-ZINC05357668

 MMsINC code: MMs03930995
Type: Neutral
Formula: C34H35N3O4
SMILES:   O(C(=O)C1C(C(C(OC(C)C)=O)C(N=C1C)=C)c1cn(nc1-c1cc2c(cc1)cccc
2)-c1ccccc1)C(C)C
InChI:   InChI=1/C34H35N3O4/c1-20(2)40-33(38)29-22(5)35-23(6)30(34(39)41-21(3)4)31(29)28-19-37(27-14-8-7-9-15-27)36-32(28)26-17-16-24-12-10-11-13-25(24)18-26/h7-21,29-31H,5H2,1-4,6H3/t29-,30+,31-/m0/s1

Download   format file 
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)=151.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.671 g/mol  logS: -8.50368  SlogP: 6.8999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.47192  Sterimol/B1: 4.57757  Sterimol/B2: 6.9213  Sterimol/B3: 7.24587
  Sterimol/B4: 8.26918  Sterimol/L: 16.0033 
 
 Surface and Volume Properties
  Accessible surface: 835.059  Positive charged surface: 494.592  Negative charged surface: 334.765  Volume: 542.75
  Hydrophobic surface: 699.017  Hydrophilic surface: 136.042
 
 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


MMs03930996
SIAL-ZINC05357668