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


COMGENEX-ZINC04709354

 MMsINC code: MMs01153693
Type: Ionized
Formula: C23H27N4O2+
SMILES:   O(C)c1ccc(-n2nc(cc2C(=O)NCC[NH+]2CCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C23H26N4O2/c1-29-20-11-9-19(10-12-20)27-22(17-21(25-27)18-7-3-2-4-8-18)23(28)24-13-16-26-14-5-6-15-26/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,24,28)/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)=75.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.70928  SlogP: 1.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469568  Sterimol/B1: 2.55966  Sterimol/B2: 3.50664  Sterimol/B3: 3.60697
  Sterimol/B4: 14.1353  Sterimol/L: 17.84 
 
 Surface and Volume Properties
  Accessible surface: 721.441  Positive charged surface: 499.926  Negative charged surface: 221.515  Volume: 397.625
  Hydrophobic surface: 631.98  Hydrophilic surface: 89.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01153692
COMGENEX-ZINC04709354