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


ANALYTICONDISCOVERY-ZINC05413173

 MMsINC code: MMs00036636
Type: Neutral
Formula: C23H23N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NCc2cc(ccc2)C#N)C1
InChI:   InChI=1/C23H23N5O3/c24-10-16-5-4-6-17(9-16)11-25-20-14-30-23-21(15-31-22(20)23)28-12-18(26-27-28)13-29-19-7-2-1-3-8-19/h1-9,12,20-23,25H,11,13-15H2/t20-,21-,22+,23+/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)=116.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -3.67512  SlogP: 2.85418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606539  Sterimol/B1: 3.71294  Sterimol/B2: 4.19757  Sterimol/B3: 4.28224
  Sterimol/B4: 9.06284  Sterimol/L: 18.6022 
 
 Surface and Volume Properties
  Accessible surface: 727.185  Positive charged surface: 435.804  Negative charged surface: 291.381  Volume: 395.375
  Hydrophobic surface: 536.832  Hydrophilic surface: 190.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00036637
ANALYTICONDISCOVERY-ZINC05413173