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


PUBCHEM-ZINC00369097

 MMsINC code: MMs02665077
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c(OC)cccc1OC)CCC
InChI:   InChI=1/C18H20N4O3/c1-4-6-11-15-14(10(9-19)17(20)25-18(15)22-21-11)16-12(23-2)7-5-8-13(16)24-3/h5,7-8,14H,4,6,20H2,1-3H3,(H,21,22)/t14-/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)=85.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.16589  SlogP: 2.59755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405717  Sterimol/B1: 4.3441  Sterimol/B2: 4.35258  Sterimol/B3: 5.48764
  Sterimol/B4: 5.98528  Sterimol/L: 12.2355 
 
 Surface and Volume Properties
  Accessible surface: 534.305  Positive charged surface: 378.691  Negative charged surface: 155.613  Volume: 322
  Hydrophobic surface: 327.994  Hydrophilic surface: 206.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.