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


NCID-ZINC01864279

 MMsINC code: MMs02374703
Type: Neutral
Formula: C18H26N5+
SMILES:   [NH+](CCCNc1nnc(c2[nH]c3c(c12)cccc3)C)(CC)CC
InChI:   InChI=1/C18H25N5/c1-4-23(5-2)12-8-11-19-18-16-14-9-6-7-10-15(14)20-17(16)13(3)21-22-18/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3,(H,19,22)/p+1

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)=48.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -3.40694  SlogP: 2.14622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429406  Sterimol/B1: 2.17352  Sterimol/B2: 5.36355  Sterimol/B3: 5.55212
  Sterimol/B4: 6.45363  Sterimol/L: 17.2183 
 
 Surface and Volume Properties
  Accessible surface: 613.439  Positive charged surface: 416.025  Negative charged surface: 186.585  Volume: 331.25
  Hydrophobic surface: 483.713  Hydrophilic surface: 129.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02374704
NCID-ZINC01864279