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


COMGENEX-ZINC04570817

 MMsINC code: MMs01147133
Type: Ionized
Formula: C26H33N2O3+
SMILES:   O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCCOC)C
InChI:   InChI=1/C26H32N2O3/c1-21-10-4-5-11-22(21)19-28-16-8-13-24(28)20-27(15-9-17-30-2)18-23-12-6-7-14-25(23)26(29)31-3/h4-8,10-14,16H,9,15,17-20H2,1-3H3/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)=63.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -4.45795  SlogP: 4.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217974  Sterimol/B1: 2.73973  Sterimol/B2: 5.12898  Sterimol/B3: 5.34484
  Sterimol/B4: 9.94948  Sterimol/L: 16.9197 
 
 Surface and Volume Properties
  Accessible surface: 697.722  Positive charged surface: 511.867  Negative charged surface: 185.856  Volume: 448.25
  Hydrophobic surface: 647.391  Hydrophilic surface: 50.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01147132
COMGENEX-ZINC04570817