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


CHEMDIV-ZINC06781628

 MMsINC code: MMs01021900
Type: Neutral
Formula: C19H27N6+
SMILES:   [NH+]1(CCCCCC1)CCCNc1nc2n(c3c(c2nn1)cccc3)C
InChI:   InChI=1/C19H26N6/c1-24-16-10-5-4-9-15(16)17-18(24)21-19(23-22-17)20-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,20,21,23)/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)=50.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.467 g/mol  logS: -4.47384  SlogP: 2.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203217  Sterimol/B1: 1.969  Sterimol/B2: 3.07471  Sterimol/B3: 3.7891
  Sterimol/B4: 7.19349  Sterimol/L: 20.6099 
 
 Surface and Volume Properties
  Accessible surface: 639.016  Positive charged surface: 486.676  Negative charged surface: 147.25  Volume: 350
  Hydrophobic surface: 526.038  Hydrophilic surface: 112.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01021901
CHEMDIV-ZINC06781628