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


CHEMBRIDGE-ZINC04833480

 MMsINC code: MMs00795639
Type: Ionized
Formula: C16H30N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)CNC(=O)C1CCCCC1
InChI:   InChI=1/C16H29N3O3/c20-15(13-18-16(21)14-5-2-1-3-6-14)17-7-4-8-19-9-11-22-12-10-19/h14H,1-13H2,(H,17,20)(H,18,21)/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)=44.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -2.15695  SlogP: -0.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302864  Sterimol/B1: 2.95185  Sterimol/B2: 2.99745  Sterimol/B3: 3.24441
  Sterimol/B4: 7.14641  Sterimol/L: 18.5792 
 
 Surface and Volume Properties
  Accessible surface: 620.831  Positive charged surface: 527.18  Negative charged surface: 93.6516  Volume: 324.125
  Hydrophobic surface: 488.826  Hydrophilic surface: 132.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00795638
CHEMBRIDGE-ZINC04833480