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


COMGENEX-ZINC04526809

 MMsINC code: MMs01144995
Type: Ionized
Formula: C22H27FN3O3+
SMILES:   Fc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C22H26FN3O3/c23-19-8-4-7-18(16-19)21(27)25-20(15-17-5-2-1-3-6-17)22(28)24-9-10-26-11-13-29-14-12-26/h1-8,16,20H,9-15H2,(H,24,28)(H,25,27)/p+1/t20-/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)=94.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.474 g/mol  logS: -3.99291  SlogP: 0.19807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659876  Sterimol/B1: 2.19366  Sterimol/B2: 3.43315  Sterimol/B3: 4.42346
  Sterimol/B4: 9.93015  Sterimol/L: 17.5135 
 
 Surface and Volume Properties
  Accessible surface: 708.462  Positive charged surface: 474.436  Negative charged surface: 234.026  Volume: 392.125
  Hydrophobic surface: 622.13  Hydrophilic surface: 86.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01144994
COMGENEX-ZINC04526809