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


COMGENEX-ZINC06713160

 MMsINC code: MMs01192287
Type: Ionized
Formula: C26H33FN3O+
SMILES:   Fc1ccc(cc1)C(CC(=O)NCC[NH+]1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H32FN3O/c1-2-30-19-24(22-8-4-5-9-25(22)30)23(20-10-12-21(27)13-11-20)18-26(31)28-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,2-3,6-7,14-18H2,1H3,(H,28,31)/p+1/t23-/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)=52.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.568 g/mol  logS: -4.55061  SlogP: 3.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870476  Sterimol/B1: 2.23298  Sterimol/B2: 3.99378  Sterimol/B3: 5.32088
  Sterimol/B4: 7.53858  Sterimol/L: 19.2112 
 
 Surface and Volume Properties
  Accessible surface: 716.363  Positive charged surface: 502.976  Negative charged surface: 209.284  Volume: 435.875
  Hydrophobic surface: 626.962  Hydrophilic surface: 89.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01192286
COMGENEX-ZINC06713160