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


NCID-ZINC05440447

 MMsINC code: MMs02463280
Type: Neutral
Formula: C34H34N4O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NC(Cc1ccccc1)C)C)C(C(=O)NC(Cc1ccccc1
)C)=C(N)C(=O)C=2C
InChI:   InChI=1/C34H34N4O4/c1-19-15-16-25(33(40)36-20(2)17-23-11-7-5-8-12-23)28-31(19)42-32-22(4)30(39)27(35)26(29(32)38-28)34(41)37-21(3)18-24-13-9-6-10-14-24/h5-16,20-21H,17-18,35H2,1-4H3,(H,36,40)(H,37,41)/t20-,21-/m1/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)=158.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.67 g/mol  logS: -8.49311  SlogP: 4.63776  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133345  Sterimol/B1: 2.0165  Sterimol/B2: 5.39364  Sterimol/B3: 5.48906
  Sterimol/B4: 11.7067  Sterimol/L: 17.3851 
 
 Surface and Volume Properties
  Accessible surface: 851.938  Positive charged surface: 534.564  Negative charged surface: 317.374  Volume: 548.875
  Hydrophobic surface: 713.446  Hydrophilic surface: 138.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.