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


ENAMINE-ZINC05269132

 MMsINC code: MMs01606298
Type: Neutral
Formula: C17H19N4O3+
SMILES:   O=C1N(C2CCCC2)C(=O)N(Cc2[nH+]c3n(C=C(C=C3)C)c2)C1=O
InChI:   InChI=1/C17H18N4O3/c1-11-6-7-14-18-12(9-19(14)8-11)10-20-15(22)16(23)21(17(20)24)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3/p+1

Download   format file 
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)=11.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -2.41595  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693946  Sterimol/B1: 2.69907  Sterimol/B2: 2.99816  Sterimol/B3: 5.13867
  Sterimol/B4: 5.47515  Sterimol/L: 17.6647 
 
 Surface and Volume Properties
  Accessible surface: 569.722  Positive charged surface: 401.994  Negative charged surface: 167.728  Volume: 302.5
  Hydrophobic surface: 408.785  Hydrophilic surface: 160.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01606299
ENAMINE-ZINC05269132