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


IBS-ZINC02247546

 MMsINC code: MMs01814580
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCCC1Cn1c2N=C(N(CC(C)C)C(=O)c2c2nc3c(nc12)cccc3)C
InChI:   InChI=1/C22H25N5O2/c1-13(2)11-26-14(3)23-20-18(22(26)28)19-21(27(20)12-15-7-6-10-29-15)25-17-9-5-4-8-16(17)24-19/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=89.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.99138  SlogP: 4.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520017  Sterimol/B1: 3.30688  Sterimol/B2: 3.41162  Sterimol/B3: 3.75698
  Sterimol/B4: 10.4726  Sterimol/L: 15.639 
 
 Surface and Volume Properties
  Accessible surface: 663.412  Positive charged surface: 466.914  Negative charged surface: 196.498  Volume: 376.875
  Hydrophobic surface: 555.712  Hydrophilic surface: 107.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.