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


CHEMDIV-ZINC00191201

 MMsINC code: MMs00837383
Type: Tautomer
Formula: C17H20N4
SMILES:   n1c2c(n(C)c1-c1ccc(N(CC)CC)cc1)ccnc2
InChI:   InChI=1/C17H20N4/c1-4-21(5-2)14-8-6-13(7-9-14)17-19-15-12-18-11-10-16(15)20(17)3/h6-12H,4-5H2,1-3H3

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)=80.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.70794  SlogP: 3.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564842  Sterimol/B1: 2.02461  Sterimol/B2: 2.43467  Sterimol/B3: 4.86251
  Sterimol/B4: 5.91439  Sterimol/L: 15.8547 
 
 Surface and Volume Properties
  Accessible surface: 532.985  Positive charged surface: 391.879  Negative charged surface: 141.106  Volume: 293.875
  Hydrophobic surface: 435.506  Hydrophilic surface: 97.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00837382
CHEMDIV-ZINC00191201