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


CHEMSTAR-ZINC01249305

 MMsINC code: MMs01078060
Type: Neutral
Formula: C29H22N2O4
SMILES:   O=C1N(CCc2c3c4c(c5c(cc4)cccc5)ccc3[nH]c2C(OCC)=O)C(=O)c2c1cc
cc2
InChI:   InChI=1/C29H22N2O4/c1-2-35-29(34)26-23(15-16-31-27(32)21-9-5-6-10-22(21)28(31)33)25-20-12-11-17-7-3-4-8-18(17)19(20)13-14-24(25)30-26/h3-14,30H,2,15-16H2,1H3

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)=101.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.505 g/mol  logS: -8.67162  SlogP: 5.48967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169246  Sterimol/B1: 2.01127  Sterimol/B2: 2.63346  Sterimol/B3: 2.98992
  Sterimol/B4: 14.5915  Sterimol/L: 17.1582 
 
 Surface and Volume Properties
  Accessible surface: 720.918  Positive charged surface: 411.443  Negative charged surface: 284.313  Volume: 432.5
  Hydrophobic surface: 593.804  Hydrophilic surface: 127.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.