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


IBS-ZINC05267425

 MMsINC code: MMs01935772
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1)CCO
InChI:   InChI=1/C22H22N4O2/c27-12-14-28-13-11-23-21-15-20(18-9-5-2-6-10-18)25-22-19(16-24-26(21)22)17-7-3-1-4-8-17/h1-10,15-16,23,27H,11-14H2

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)=139.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.15932  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525685  Sterimol/B1: 2.47315  Sterimol/B2: 3.67712  Sterimol/B3: 4.12989
  Sterimol/B4: 11.1877  Sterimol/L: 17.7719 
 
 Surface and Volume Properties
  Accessible surface: 690.119  Positive charged surface: 457.396  Negative charged surface: 232.722  Volume: 368.125
  Hydrophobic surface: 590.222  Hydrophilic surface: 99.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.