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


COMGENEX-ZINC04720301

 MMsINC code: MMs01155462
Type: Ionized
Formula: C21H29FN3O3+
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CC[NH+](C2)CC(O)COC(C)(C)C
InChI:   InChI=1/C21H28FN3O3/c1-21(2,3)28-13-15(26)11-25-9-8-18-16(12-25)20(27)24-19(23-18)10-14-6-4-5-7-17(14)22/h4-7,15,26H,8-13H2,1-3H3,(H,23,24,27)/p+1/t15-/m1/s1

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)=38.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.479 g/mol  logS: -3.92533  SlogP: 0.61517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432648  Sterimol/B1: 2.43175  Sterimol/B2: 3.21997  Sterimol/B3: 5.09051
  Sterimol/B4: 5.57284  Sterimol/L: 20.6735 
 
 Surface and Volume Properties
  Accessible surface: 697.656  Positive charged surface: 488.346  Negative charged surface: 209.31  Volume: 383
  Hydrophobic surface: 533.746  Hydrophilic surface: 163.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01155461
COMGENEX-ZINC04720301