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


NCID-ZINC01704869

 MMsINC code: MMs02333541
Type: Neutral
Formula: C21H30N2O2
SMILES:   O(C(=O)c1ccc(cc1)/C(=N\C1CCCCC1)/N)CC1CCCCC1
InChI:   InChI=1/C21H30N2O2/c22-20(23-19-9-5-2-6-10-19)17-11-13-18(14-12-17)21(24)25-15-16-7-3-1-4-8-16/h11-14,16,19H,1-10,15H2,(H2,22,23)

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)=59.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -5.75901  SlogP: 4.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285016  Sterimol/B1: 2.66071  Sterimol/B2: 3.10527  Sterimol/B3: 3.99031
  Sterimol/B4: 7.20493  Sterimol/L: 20.3398 
 
 Surface and Volume Properties
  Accessible surface: 657.357  Positive charged surface: 485.535  Negative charged surface: 171.821  Volume: 358.875
  Hydrophobic surface: 572.216  Hydrophilic surface: 85.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.