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


IBS-ZINC05345957

 MMsINC code: MMs01941634
Type: Tautomer
Formula: C19H34N6
SMILES:   n1cnc2n(CCCN(C)C)c(C)c(c2c1NCCN(CC)CC)C
InChI:   InChI=1/C19H34N6/c1-7-24(8-2)13-10-20-18-17-15(3)16(4)25(12-9-11-23(5)6)19(17)22-14-21-18/h14H,7-13H2,1-6H3,(H,20,21,22)

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)=57.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.523 g/mol  logS: -2.94226  SlogP: 3.01994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443812  Sterimol/B1: 2.29771  Sterimol/B2: 3.30204  Sterimol/B3: 4.51289
  Sterimol/B4: 7.66457  Sterimol/L: 19.655 
 
 Surface and Volume Properties
  Accessible surface: 700.046  Positive charged surface: 575.771  Negative charged surface: 118.431  Volume: 377.5
  Hydrophobic surface: 579.996  Hydrophilic surface: 120.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs01941633
IBS-ZINC05345957