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


IBS-ZINC04154856

 MMsINC code: MMs01881886
Type: Neutral
Formula: C17H30N2+2
SMILES:   [NH3+]CCC1(CC([NH+](CC1C)C)C)Cc1ccccc1
InChI:   InChI=1/C17H28N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9-13,18H2,1-3H3/p+2/t14-,15-,17+/m1/s1

Download   format file 
Drug Similarity  |  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)=69.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.441 g/mol  logS: -2.50785  SlogP: 0.79047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218586  Sterimol/B1: 2.19532  Sterimol/B2: 4.27944  Sterimol/B3: 6.07334
  Sterimol/B4: 6.54883  Sterimol/L: 13.2086 
 
 Surface and Volume Properties
  Accessible surface: 516.259  Positive charged surface: 403.253  Negative charged surface: 113.006  Volume: 306.875
  Hydrophobic surface: 380.727  Hydrophilic surface: 135.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs01881887
IBS-ZINC04154856