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


COMGENEX-ZINC06688337

 MMsINC code: MMs01183279
Type: Ionized
Formula: C24H38N3O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCCC1)CCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C24H37N3O3/c1-25-13-15-26(16-14-25)11-6-12-27(24(28)21-7-4-2-3-5-8-21)18-20-9-10-22-23(17-20)30-19-29-22/h9-10,17,21H,2-8,11-16,18-19H2,1H3/p+1

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)=82.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -3.87186  SlogP: 2.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105393  Sterimol/B1: 3.89521  Sterimol/B2: 4.16473  Sterimol/B3: 4.80398
  Sterimol/B4: 9.24961  Sterimol/L: 17.8741 
 
 Surface and Volume Properties
  Accessible surface: 732.64  Positive charged surface: 602.836  Negative charged surface: 129.804  Volume: 434.125
  Hydrophobic surface: 627.983  Hydrophilic surface: 104.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01183277
COMGENEX-ZINC06688337