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


CHEMBLOCK-ZINC04653428

 MMsINC code: MMs00567738
Type: Neutral
Formula: C20H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H26N2O2/c21-18(23)17(9-13-4-2-1-3-5-13)22-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H2,21,23)(H,22,24)/t14-,15+,16-,17-,20-/m1/s1

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)=72.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -5.26891  SlogP: 2.41557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138155  Sterimol/B1: 2.53397  Sterimol/B2: 3.70151  Sterimol/B3: 4.06797
  Sterimol/B4: 9.29371  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 549.982  Positive charged surface: 381.631  Negative charged surface: 168.351  Volume: 326.5
  Hydrophobic surface: 437.868  Hydrophilic surface: 112.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.