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


CHEMBLOCK-ZINC03901078

 MMsINC code: MMs00540951
Type: Neutral
Formula: C18H25N5O2
SMILES:   O1CCN(CC1)C1(CCCCC1)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C18H25N5O2/c1-24-16-7-5-15(6-8-16)23-17(19-20-21-23)18(9-3-2-4-10-18)22-11-13-25-14-12-22/h5-8H,2-4,9-14H2,1H3

Download   format file 
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)=162.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -2.5696  SlogP: 2.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158562  Sterimol/B1: 3.81836  Sterimol/B2: 3.91816  Sterimol/B3: 4.29077
  Sterimol/B4: 6.09882  Sterimol/L: 15.2613 
 
 Surface and Volume Properties
  Accessible surface: 539.883  Positive charged surface: 379.929  Negative charged surface: 127.082  Volume: 324.625
  Hydrophobic surface: 486.809  Hydrophilic surface: 53.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00540952
CHEMBLOCK-ZINC03901078