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


ASINEX-ZINC00809922

 MMsINC code: MMs00174761
Type: Neutral
Formula: C18H18N4O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc(cc2)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C18H18N4O2/c1-9-3-5-11-13(7-9)21-17(19-11)15(23)16(24)18-20-12-6-4-10(2)8-14(12)22-18/h3-8,15-16,23-24H,1-2H3,(H,19,21)(H,20,22)/t15-,16-/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)=75.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.17214  SlogP: 3.01404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395977  Sterimol/B1: 2.22931  Sterimol/B2: 2.44996  Sterimol/B3: 3.96606
  Sterimol/B4: 4.87675  Sterimol/L: 19.3541 
 
 Surface and Volume Properties
  Accessible surface: 587.917  Positive charged surface: 370.252  Negative charged surface: 217.665  Volume: 305.25
  Hydrophobic surface: 445.281  Hydrophilic surface: 142.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.