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


CHEMDIV-ZINC07000235

 MMsINC code: MMs01069176
Type: Ionized
Formula: C15H26N3O2+
SMILES:   o1nc(c2CCCCc12)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C15H25N3O2/c1-3-18(4-2)11-7-10-16-15(19)14-12-8-5-6-9-13(12)20-17-14/h3-11H2,1-2H3,(H,16,19)/p+1

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)=15.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -2.14878  SlogP: 0.59794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522635  Sterimol/B1: 2.63712  Sterimol/B2: 3.03794  Sterimol/B3: 4.46728
  Sterimol/B4: 6.36682  Sterimol/L: 17.2943 
 
 Surface and Volume Properties
  Accessible surface: 570.826  Positive charged surface: 442.156  Negative charged surface: 128.67  Volume: 293.875
  Hydrophobic surface: 441.214  Hydrophilic surface: 129.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01069175
CHEMDIV-ZINC07000235