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


CHEMDIV-ZINC06917865

 MMsINC code: MMs01062057
Type: Neutral
Formula: C26H23N3O
SMILES:   O=C(NC1CC1)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C26H23N3O/c1-16-5-3-7-18(13-16)24-25(19-8-4-6-17(2)14-19)29-23-15-20(9-12-22(23)28-24)26(30)27-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,27,30)

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)=172.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.12079  SlogP: 5.47284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226761  Sterimol/B1: 2.07021  Sterimol/B2: 2.73799  Sterimol/B3: 3.51925
  Sterimol/B4: 11.7691  Sterimol/L: 18.3474 
 
 Surface and Volume Properties
  Accessible surface: 701.444  Positive charged surface: 418.425  Negative charged surface: 277.945  Volume: 394
  Hydrophobic surface: 577.844  Hydrophilic surface: 123.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.