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


ENAMINE-ZINC03264433

 MMsINC code: MMs01338726
Type: Neutral
Formula: C23H21N7O
SMILES:   O=C(N\N=C/1\NCCC\1)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C23H21N7O/c1-15-21-18(23(31)28-27-20-10-6-12-25-20)13-19(16-7-5-11-24-14-16)26-22(21)30(29-15)17-8-3-2-4-9-17/h2-5,7-9,11,13-14H,6,10,12H2,1H3,(H,25,27)(H,28,31)

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)=149.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.469 g/mol  logS: -5.57274  SlogP: 3.21762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036398  Sterimol/B1: 2.41605  Sterimol/B2: 2.69998  Sterimol/B3: 4.38317
  Sterimol/B4: 11.942  Sterimol/L: 19.3082 
 
 Surface and Volume Properties
  Accessible surface: 697.016  Positive charged surface: 454.408  Negative charged surface: 231.07  Volume: 390.375
  Hydrophobic surface: 561.458  Hydrophilic surface: 135.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.