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


ENAMINE-ZINC02941150

 MMsINC code: MMs01288629
Type: Neutral
Formula: C21H36NO3+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C21H35NO3/c1-8-9-16-10-11-18(19(12-16)24-7)25-14-17(23)13-22-21(5,6)15-20(2,3)4/h8,10-12,17,22-23H,1,9,13-15H2,2-7H3/p+1/t17-/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)=93.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.523 g/mol  logS: -5.22632  SlogP: 2.94157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434374  Sterimol/B1: 2.59782  Sterimol/B2: 3.57359  Sterimol/B3: 4.95441
  Sterimol/B4: 6.93389  Sterimol/L: 20.3853 
 
 Surface and Volume Properties
  Accessible surface: 701.83  Positive charged surface: 529.427  Negative charged surface: 172.403  Volume: 391
  Hydrophobic surface: 534.004  Hydrophilic surface: 167.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01288630
ENAMINE-ZINC02941150