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


IBS-ZINC04082870

MMsINC code: MMs01878882

Type: Neutral
Formula: C22H23N5O
SMILES:   O(C)c1cc(N2CCN(CC2C)c2ncnc3c2[nH]c2c3cccc2)ccc1
InChI:   InChI=1/C22H23N5O/c1-15-13-26(10-11-27(15)16-6-5-7-17(12-16)28-2)22-21-20(23-14-24-22)18-8-3-4-9-19(18)25-21/h3-9,12,14-15,25H,10-11,13H2,1-2H3/t15-/m1/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)=184.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -4.87997  SlogP: 3.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461161  Sterimol/B1: 2.97602  Sterimol/B2: 3.01782  Sterimol/B3: 4.53643
  Sterimol/B4: 7.77013  Sterimol/L: 18.7564 
 
 Surface and Volume Properties
  Accessible surface: 642.427  Positive charged surface: 448.724  Negative charged surface: 187.754  Volume: 363.5
  Hydrophobic surface: 522.043  Hydrophilic surface: 120.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.