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


CHEMDIV-ZINC04977869

 MMsINC code: MMs00976893
Type: Neutral
Formula: C20H28N5O2+
SMILES:   Oc1nc(nc2c1cccc2)CN1CCC([NH+]2CCCCC2)(CC1)C(=O)N
InChI:   InChI=1/C20H27N5O2/c21-19(27)20(25-10-4-1-5-11-25)8-12-24(13-9-20)14-17-22-16-7-3-2-6-15(16)18(26)23-17/h2-3,6-7H,1,4-5,8-14H2,(H2,21,27)(H,22,23,26)/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)=50.0778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -3.24559  SlogP: 0.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121166  Sterimol/B1: 3.03988  Sterimol/B2: 3.57671  Sterimol/B3: 5.53958
  Sterimol/B4: 6.44126  Sterimol/L: 17.4782 
 
 Surface and Volume Properties
  Accessible surface: 632.01  Positive charged surface: 461.869  Negative charged surface: 164.933  Volume: 363.75
  Hydrophobic surface: 451.638  Hydrophilic surface: 180.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.