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


ENAMINE-ZINC03184604

 MMsINC code: MMs01298960
Type: Neutral
Formula: C16H20N5+
SMILES:   [nH+]1c2c(n3c1N=C(NC3C1CCC(=CC1)C)N)cccc2
InChI:   InChI=1/C16H19N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-6,11,14H,7-9H2,1H3,(H3,17,18,19,20)/p+1/t11-,14-/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)=-72.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -3.89003  SlogP: 2.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1665  Sterimol/B1: 2.91327  Sterimol/B2: 3.38028  Sterimol/B3: 4.96406
  Sterimol/B4: 8.05708  Sterimol/L: 13.6667 
 
 Surface and Volume Properties
  Accessible surface: 513.532  Positive charged surface: 365.021  Negative charged surface: 148.511  Volume: 283.5
  Hydrophobic surface: 346.431  Hydrophilic surface: 167.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01298961
ENAMINE-ZINC03184604