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


CHEMBLOCK-ZINC00052123

 MMsINC code: MMs00489563
Type: Neutral
Formula: C21H21NO2
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C3C=CC(C12)C3=C1CCCC1
InChI:   InChI=1/C21H21NO2/c23-20-18-15-10-11-16(17(15)14-8-4-5-9-14)19(18)21(24)22(20)12-13-6-2-1-3-7-13/h1-3,6-7,10-11,15-16,18-19H,4-5,8-9,12H2/t15-,16+,18+,19-

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)=65.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -3.88561  SlogP: 3.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298618  Sterimol/B1: 3.93996  Sterimol/B2: 4.04568  Sterimol/B3: 4.71383
  Sterimol/B4: 5.68524  Sterimol/L: 12.0327 
 
 Surface and Volume Properties
  Accessible surface: 491.928  Positive charged surface: 330.71  Negative charged surface: 161.218  Volume: 317.5
  Hydrophobic surface: 388.414  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.