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


NCID-ZINC01673644

 MMsINC code: MMs02309484
Type: Neutral
Formula: C17H25N3+2
SMILES:   [n+]1(ccn(C)c1C([NH+]1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C17H24N3/c1-18-13-14-19(2)17(18)16(15-9-5-3-6-10-15)20-11-7-4-8-12-20/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3/q+1/p+1/t16-/m0/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)=81.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.408 g/mol  logS: -1.95366  SlogP: 1.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346301  Sterimol/B1: 2.21147  Sterimol/B2: 4.24653  Sterimol/B3: 6.59673
  Sterimol/B4: 7.05829  Sterimol/L: 11.4115 
 
 Surface and Volume Properties
  Accessible surface: 516.575  Positive charged surface: 428.676  Negative charged surface: 87.8986  Volume: 300
  Hydrophobic surface: 425.979  Hydrophilic surface: 90.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02309485
NCID-ZINC01673644