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


AURORAFEINCHEMIE-ZINC04064653

 MMsINC code: MMs00465321
Type: Neutral
Formula: C22H34N2O3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCCC
InChI:   InChI=1/C22H34N2O3/c1-3-4-14-23-20(25)16-24-15-13-22(26)12-6-5-7-19(22)21(24)17-8-10-18(27-2)11-9-17/h8-11,19,21,26H,3-7,12-16H2,1-2H3,(H,23,25)/t19-,21-,22-/m0/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)=101.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -4.01725  SlogP: 3.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825846  Sterimol/B1: 3.02198  Sterimol/B2: 4.4212  Sterimol/B3: 4.82817
  Sterimol/B4: 9.01525  Sterimol/L: 17.4133 
 
 Surface and Volume Properties
  Accessible surface: 665.254  Positive charged surface: 523.382  Negative charged surface: 141.872  Volume: 386.25
  Hydrophobic surface: 558.327  Hydrophilic surface: 106.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00465322
AURORAFEINCHEMIE-ZINC04064653