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


CHEMDIV-ZINC06847212

 MMsINC code: MMs01047250
Type: Ionized
Formula: C18H31N4O3+
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCC[NH+]1CCCCCC1
InChI:   InChI=1/C18H30N4O3/c23-16(19-8-6-11-20-9-3-1-2-4-10-20)13-21-14-17(24)22-12-5-7-15(22)18(21)25/h15H,1-14H2,(H,19,23)/p+1/t15-/m0/s1

Download   format file 
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)=80.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -1.62868  SlogP: -1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286024  Sterimol/B1: 2.31128  Sterimol/B2: 3.17177  Sterimol/B3: 4.37741
  Sterimol/B4: 5.55953  Sterimol/L: 20.0601 
 
 Surface and Volume Properties
  Accessible surface: 650.722  Positive charged surface: 528.207  Negative charged surface: 122.515  Volume: 353.875
  Hydrophobic surface: 501.299  Hydrophilic surface: 149.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01047249
CHEMDIV-ZINC06847212