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


ASINEX-ZINC04965967

 MMsINC code: MMs00414867
Type: Neutral
Formula: C14H20N4O
SMILES:   O=C(NC1CC1)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C14H20N4O/c1-10-4-7-15-14(16-10)18-8-5-11(6-9-18)13(19)17-12-2-3-12/h4,7,11-12H,2-3,5-6,8-9H2,1H3,(H,17,19)

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)=53.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.341 g/mol  logS: -2.16409  SlogP: 1.28002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360437  Sterimol/B1: 2.06771  Sterimol/B2: 2.81472  Sterimol/B3: 3.58796
  Sterimol/B4: 6.44527  Sterimol/L: 16.6036 
 
 Surface and Volume Properties
  Accessible surface: 526.033  Positive charged surface: 398.999  Negative charged surface: 127.034  Volume: 261.375
  Hydrophobic surface: 414.376  Hydrophilic surface: 111.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.