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


CHEMBLOCK-ZINC03620680

 MMsINC code: MMs00538190
Type: Neutral
Formula: C17H22N4O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2[nH]cnc2C)cc1
InChI:   InChI=1/C17H22N4O/c1-11-14(6-7-18-9-17-12(2)19-10-20-17)15-8-13(22-3)4-5-16(15)21-11/h4-5,8,10,18,21H,6-7,9H2,1-3H3,(H,19,20)

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)=41.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -2.67895  SlogP: 3.11511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307247  Sterimol/B1: 2.21537  Sterimol/B2: 2.92071  Sterimol/B3: 3.24378
  Sterimol/B4: 9.23312  Sterimol/L: 16.1275 
 
 Surface and Volume Properties
  Accessible surface: 584.045  Positive charged surface: 437.992  Negative charged surface: 141.058  Volume: 307.25
  Hydrophobic surface: 478.276  Hydrophilic surface: 105.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs00538191
CHEMBLOCK-ZINC03620680