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


COMGENEX-ZINC04421074

 MMsINC code: MMs01138214
Type: Ionized
Formula: C25H37N4O2+
SMILES:   O=C(NCCC[NH+](C)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N(C)C
InChI:   InChI=1/C25H36N4O2/c1-25(2,3)19-11-9-18(10-12-19)23(30)27-20-13-14-22(29(6)7)21(17-20)24(31)26-15-8-16-28(4)5/h9-14,17H,8,15-16H2,1-7H3,(H,26,31)(H,27,30)/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)=97.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -5.52326  SlogP: 2.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329484  Sterimol/B1: 2.89902  Sterimol/B2: 4.1489  Sterimol/B3: 5.20052
  Sterimol/B4: 10.1572  Sterimol/L: 19.2177 
 
 Surface and Volume Properties
  Accessible surface: 795.568  Positive charged surface: 625.092  Negative charged surface: 170.476  Volume: 459.5
  Hydrophobic surface: 621.591  Hydrophilic surface: 173.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01138213
COMGENEX-ZINC04421074