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


ENAMINE-ZINC05268467

 MMsINC code: MMs01606140
Type: Neutral
Formula: C22H24N5O3+
SMILES:   O=C1N(CC(C1)C(=O)NNC(=O)Cc1[nH+]c2c(n1C)cccc2)Cc1ccccc1
InChI:   InChI=1/C22H23N5O3/c1-26-18-10-6-5-9-17(18)23-19(26)12-20(28)24-25-22(30)16-11-21(29)27(14-16)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,24,28)(H,25,30)/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)=49.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -3.61983  SlogP: 1.35657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641667  Sterimol/B1: 2.86152  Sterimol/B2: 2.98563  Sterimol/B3: 5.40647
  Sterimol/B4: 7.24503  Sterimol/L: 18.7 
 
 Surface and Volume Properties
  Accessible surface: 703.337  Positive charged surface: 467.346  Negative charged surface: 235.991  Volume: 389.875
  Hydrophobic surface: 507.314  Hydrophilic surface: 196.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01606141
ENAMINE-ZINC05268467