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


CHEMBLOCK-ZINC01436765

 MMsINC code: MMs00525198
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O)c1ccc(cc1)CC
InChI:   InChI=1/C27H21NO3/c1-2-16-11-13-17(14-12-16)28-25(30)23-22-18-7-3-5-9-20(18)27(15-29,24(23)26(28)31)21-10-6-4-8-19(21)22/h3-15,22-24H,2H2,1H3/t22-,23-,24+,27+/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)=128.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -6.079  SlogP: 3.99867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135192  Sterimol/B1: 4.17238  Sterimol/B2: 4.21843  Sterimol/B3: 5.56281
  Sterimol/B4: 5.82132  Sterimol/L: 17.9635 
 
 Surface and Volume Properties
  Accessible surface: 625.256  Positive charged surface: 360.31  Negative charged surface: 264.946  Volume: 386.25
  Hydrophobic surface: 517.434  Hydrophilic surface: 107.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.