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


COMGENEX-ZINC04762705

 MMsINC code: MMs01158706
Type: Neutral
Formula: C16H20N4O2
SMILES:   o1nc(nc1-c1cc(ccc1)C)CC(=O)N1CC(NCC1)C
InChI:   InChI=1/C16H20N4O2/c1-11-4-3-5-13(8-11)16-18-14(19-22-16)9-15(21)20-7-6-17-12(2)10-20/h3-5,8,12,17H,6-7,9-10H2,1-2H3/t12-/m1/s1

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)=82.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -4.00225  SlogP: 1.40779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598022  Sterimol/B1: 2.50426  Sterimol/B2: 4.06159  Sterimol/B3: 4.27741
  Sterimol/B4: 4.93156  Sterimol/L: 17.4513 
 
 Surface and Volume Properties
  Accessible surface: 569.299  Positive charged surface: 380.922  Negative charged surface: 188.377  Volume: 292.125
  Hydrophobic surface: 446.499  Hydrophilic surface: 122.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01158707
COMGENEX-ZINC04762705