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


ASINEX-ZINC04945560

 MMsINC code: MMs00410579
Type: Neutral
Formula: C14H24N4O2
SMILES:   O1C(CN(CC1C)CC(=O)NCCn1ccnc1C)C
InChI:   InChI=1/C14H24N4O2/c1-11-8-17(9-12(2)20-11)10-14(19)16-5-7-18-6-4-15-13(18)3/h4,6,11-12H,5,7-10H2,1-3H3,(H,16,19)/t11-,12-/m1/s1

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)=75.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -0.89176  SlogP: 0.68332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733052  Sterimol/B1: 2.32319  Sterimol/B2: 2.39795  Sterimol/B3: 4.82381
  Sterimol/B4: 6.39333  Sterimol/L: 15.7938 
 
 Surface and Volume Properties
  Accessible surface: 562.854  Positive charged surface: 435.411  Negative charged surface: 127.443  Volume: 288
  Hydrophobic surface: 429.35  Hydrophilic surface: 133.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.