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


COMGENEX-ZINC05100138

 MMsINC code: MMs01175526
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-19-9-10-22-21(16-19)27(24(29)18-30-22)17-23(28)26-14-12-25(13-15-26)11-5-8-20-6-3-2-4-7-20/h2-10,16H,11-15,17-18H2,1H3/p+1/b8-5+

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)=110.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.51676  SlogP: 1.16092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897007  Sterimol/B1: 2.10148  Sterimol/B2: 3.83101  Sterimol/B3: 5.56672
  Sterimol/B4: 8.92871  Sterimol/L: 20.4965 
 
 Surface and Volume Properties
  Accessible surface: 731.753  Positive charged surface: 501.803  Negative charged surface: 229.95  Volume: 410.5
  Hydrophobic surface: 618.926  Hydrophilic surface: 112.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs01175527
COMGENEX-ZINC05100138