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


IBS-ZINC03765400

 MMsINC code: MMs01870871
Type: Neutral
Formula: C21H26N8O
SMILES:   O(C)c1ccc(cc1Nc1nc(nc(n1)N)CN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H26N8O/c1-15-6-7-17(30-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)

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)=102.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.494 g/mol  logS: -4.14616  SlogP: 2.49802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552244  Sterimol/B1: 2.75278  Sterimol/B2: 3.98068  Sterimol/B3: 4.94021
  Sterimol/B4: 7.97131  Sterimol/L: 18.9226 
 
 Surface and Volume Properties
  Accessible surface: 707.407  Positive charged surface: 551.279  Negative charged surface: 156.128  Volume: 389.75
  Hydrophobic surface: 548.74  Hydrophilic surface: 158.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01870872
IBS-ZINC03765400