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


IBS-ZINC02247194

 MMsINC code: MMs01814477
Type: Neutral
Formula: C24H24N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ncccc1)Cc1ccccc1
InChI:   InChI=1/C24H23N5/c1-2-8-19(9-3-1)18-28-14-16-29(17-15-28)24-20-10-4-5-11-21(20)26-23(27-24)22-12-6-7-13-25-22/h1-13H,14-18H2/p+1

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)=123.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.491 g/mol  logS: -5.55965  SlogP: 2.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551811  Sterimol/B1: 3.54773  Sterimol/B2: 4.36607  Sterimol/B3: 4.57735
  Sterimol/B4: 8.94594  Sterimol/L: 17.734 
 
 Surface and Volume Properties
  Accessible surface: 679.145  Positive charged surface: 461.618  Negative charged surface: 212.948  Volume: 390
  Hydrophobic surface: 601.436  Hydrophilic surface: 77.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01814478
IBS-ZINC02247194