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


NCID-ZINC05124592

 MMsINC code: MMs02443732
Type: Neutral
Formula: C16H30N2+2
SMILES:   [NH+](C)(C)C1CC(CC(C1=[NH2+])C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/p+2/t11-,12+,14-,15-/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)=73.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -3.59826  SlogP: 0.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128534  Sterimol/B1: 3.07208  Sterimol/B2: 4.29371  Sterimol/B3: 4.98396
  Sterimol/B4: 5.43249  Sterimol/L: 14.2281 
 
 Surface and Volume Properties
  Accessible surface: 511.194  Positive charged surface: 439.974  Negative charged surface: 71.2199  Volume: 290.875
  Hydrophobic surface: 381.898  Hydrophilic surface: 129.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules


MMs02443736
NCID-ZINC05124592


MMs02443735
NCID-ZINC05124592


MMs02443737
NCID-ZINC05124592


MMs02443734
NCID-ZINC05124592


MMs02443733
NCID-ZINC05124592