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


ENAMINE-ZINC05943574

 MMsINC code: MMs01648261
Type: Neutral
Formula: C22H23N5O2
SMILES:   OC(=O)c1ccc(N\N=C\c2c(nn(c2N2CCCC2)-c2ccccc2)C)cc1
InChI:   InChI=1/C22H23N5O2/c1-16-20(15-23-24-18-11-9-17(10-12-18)22(28)29)21(26-13-5-6-14-26)27(25-16)19-7-3-2-4-8-19/h2-4,7-12,15,24H,5-6,13-14H2,1H3,(H,28,29)/b23-15+

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)=183.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.23466  SlogP: 3.92512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283119  Sterimol/B1: 2.45823  Sterimol/B2: 3.04878  Sterimol/B3: 3.70032
  Sterimol/B4: 8.24117  Sterimol/L: 20.1292 
 
 Surface and Volume Properties
  Accessible surface: 665.368  Positive charged surface: 406.918  Negative charged surface: 258.45  Volume: 376.375
  Hydrophobic surface: 512.905  Hydrophilic surface: 152.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01648262
ENAMINE-ZINC05943574