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


CHEMBRIDGE-ZINC04156278

 MMsINC code: MMs00763845
Type: Ionized
Formula: C16H33N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH2+]CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3/p+2/t14-,15+,16+/m1/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)=73.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.461 g/mol  logS: -1.49326  SlogP: -0.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723328  Sterimol/B1: 2.45695  Sterimol/B2: 2.47417  Sterimol/B3: 4.92599
  Sterimol/B4: 7.20715  Sterimol/L: 17.3882 
 
 Surface and Volume Properties
  Accessible surface: 571.457  Positive charged surface: 495.947  Negative charged surface: 75.5108  Volume: 309.375
  Hydrophobic surface: 445.863  Hydrophilic surface: 125.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00763843
CHEMBRIDGE-ZINC04156278