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


CHEMBRIDGE-ZINC02992025

MMsINC code: MMs00747415

Type: Neutral
Formula: C27H21NO2
SMILES:   O(CCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C27H21NO2/c29-27(20-8-2-1-3-9-20)21-14-16-22(17-15-21)30-19-18-28-25-12-6-4-10-23(25)24-11-5-7-13-26(24)28/h1-17H,18-19H2

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)=121.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.47 g/mol  logS: -7.333  SlogP: 6.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145576  Sterimol/B1: 2.7885  Sterimol/B2: 4.15384  Sterimol/B3: 6.46492
  Sterimol/B4: 7.39738  Sterimol/L: 17.2781 
 
 Surface and Volume Properties
  Accessible surface: 685.99  Positive charged surface: 365.033  Negative charged surface: 308.939  Volume: 392.875
  Hydrophobic surface: 644.357  Hydrophilic surface: 41.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.