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


COMGENEX-ZINC06668978

 MMsINC code: MMs01177157
Type: Ionized
Formula: C18H31N4O2+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1CCCCC1)Cc1nccn1C
InChI:   InChI=1/C18H30N4O2/c1-20-8-7-19-17(20)15-22(10-9-21-11-13-24-14-12-21)18(23)16-5-3-2-4-6-16/h7-8,16H,2-6,9-15H2,1H3/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)=61.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -1.77457  SlogP: 0.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094432  Sterimol/B1: 2.51047  Sterimol/B2: 3.58495  Sterimol/B3: 5.07109
  Sterimol/B4: 8.04899  Sterimol/L: 15.4642 
 
 Surface and Volume Properties
  Accessible surface: 615.256  Positive charged surface: 523.639  Negative charged surface: 91.6172  Volume: 350.5
  Hydrophobic surface: 526.317  Hydrophilic surface: 88.939
 
 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:  
   
Parent related molecule:


MMs01177156
COMGENEX-ZINC06668978