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


ASINEX-ZINC05002678

 MMsINC code: MMs00432062
Type: Neutral
Formula: C17H32N+
SMILES:   [NH2+](C(\C=C\C=1C(CCCC=1C)(C)C)C)CCCC
InChI:   InChI=1/C17H31N/c1-6-7-13-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h10-11,15,18H,6-9,12-13H2,1-5H3/p+1/b11-10+/t15-/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)=19.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.45 g/mol  logS: -4.65659  SlogP: 3.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635297  Sterimol/B1: 2.77258  Sterimol/B2: 3.20886  Sterimol/B3: 4.20913
  Sterimol/B4: 6.57636  Sterimol/L: 16.6527 
 
 Surface and Volume Properties
  Accessible surface: 565.618  Positive charged surface: 448.123  Negative charged surface: 117.494  Volume: 308.875
  Hydrophobic surface: 479.428  Hydrophilic surface: 86.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00432063
ASINEX-ZINC05002678