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


NCID-ZINC01873637

MMsINC code: MMs02377152

Type: Neutral
Formula: C17H27N4+
SMILES:   [NH+](CCCC(Nc1c2ncccc2ncc1)C)(CC)CC
InChI:   InChI=1/C17H26N4/c1-4-21(5-2)13-7-8-14(3)20-16-10-12-18-15-9-6-11-19-17(15)16/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,18,20)/p+1/t14-/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)=66.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -1.73921  SlogP: 2.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127199  Sterimol/B1: 2.64441  Sterimol/B2: 4.35349  Sterimol/B3: 5.76316
  Sterimol/B4: 6.14532  Sterimol/L: 15.6985 
 
 Surface and Volume Properties
  Accessible surface: 596.037  Positive charged surface: 462.745  Negative charged surface: 133.291  Volume: 318.375
  Hydrophobic surface: 468.957  Hydrophilic surface: 127.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02377153
NCID-ZINC01873637