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


IBS-ZINC05204861

 MMsINC code: MMs01929401
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2nc(CC)c(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-3-19-21(18-8-5-4-6-9-18)22-24-17(2)16-20(27(22)25-19)23-10-7-11-26-12-14-28-15-13-26/h4-6,8-9,16,23H,3,7,10-15H2,1-2H3

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)=123.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.36498  SlogP: 3.32877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295182  Sterimol/B1: 2.43499  Sterimol/B2: 2.70976  Sterimol/B3: 3.86216
  Sterimol/B4: 9.79779  Sterimol/L: 21.0552 
 
 Surface and Volume Properties
  Accessible surface: 709.096  Positive charged surface: 533.381  Negative charged surface: 175.715  Volume: 390
  Hydrophobic surface: 630.297  Hydrophilic surface: 78.799
 
 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


MMs01929402
IBS-ZINC05204861