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


IFLAB-ZINC04358587

 MMsINC code: MMs02047176
Type: Neutral
Formula: C20H24N6O2
SMILES:   O1CCCC1CNC1=Nn2c(nnc2CCNC(=O)c2ccc(cc2)C)C=C1
InChI:   InChI=1/C20H24N6O2/c1-14-4-6-15(7-5-14)20(27)21-11-10-19-24-23-18-9-8-17(25-26(18)19)22-13-16-3-2-12-28-16/h4-9,16H,2-3,10-13H2,1H3,(H,21,27)(H,22,25)/t16-/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)=69.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -3.69295  SlogP: 1.51599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056134  Sterimol/B1: 3.11277  Sterimol/B2: 4.62878  Sterimol/B3: 4.92493
  Sterimol/B4: 8.89366  Sterimol/L: 17.3436 
 
 Surface and Volume Properties
  Accessible surface: 697.394  Positive charged surface: 460.445  Negative charged surface: 236.948  Volume: 365
  Hydrophobic surface: 567.176  Hydrophilic surface: 130.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.