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


IBS-ZINC02238151

 MMsINC code: MMs01812427
Type: Neutral
Formula: C20H26N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCC(C)C)c3oc1nc2C
InChI:   InChI=1/C20H26N4O2/c1-11(2)6-7-21-18-17-16(22-10-23-18)15-13-8-20(4,5)25-9-14(13)12(3)24-19(15)26-17/h10-11H,6-9H2,1-5H3,(H,21,22,23)

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)=80.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -5.98993  SlogP: 4.65509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273158  Sterimol/B1: 2.29845  Sterimol/B2: 3.00463  Sterimol/B3: 3.80327
  Sterimol/B4: 8.83051  Sterimol/L: 18.706 
 
 Surface and Volume Properties
  Accessible surface: 630.415  Positive charged surface: 471.459  Negative charged surface: 153.942  Volume: 349.625
  Hydrophobic surface: 415.262  Hydrophilic surface: 215.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.