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


IFLAB-ZINC04358547

 MMsINC code: MMs02047164
Type: Neutral
Formula: C21H28N6O2
SMILES:   O(C(C)C)CCCNC1=Nn2c(nnc2CCNC(=O)c2ccc(cc2)C)C=C1
InChI:   InChI=1/C21H28N6O2/c1-15(2)29-14-4-12-22-18-9-10-19-24-25-20(27(19)26-18)11-13-23-21(28)17-7-5-16(3)6-8-17/h5-10,15H,4,11-14H2,1-3H3,(H,22,26)(H,23,28)

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)=56.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -3.99676  SlogP: 2.15209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540294  Sterimol/B1: 3.14828  Sterimol/B2: 3.64759  Sterimol/B3: 4.52994
  Sterimol/B4: 11.6294  Sterimol/L: 17.686 
 
 Surface and Volume Properties
  Accessible surface: 764.652  Positive charged surface: 500.76  Negative charged surface: 263.892  Volume: 394.875
  Hydrophobic surface: 590.184  Hydrophilic surface: 174.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.