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


VITASM-ZINC04734665

 MMsINC code: MMs03961788
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C1N(CC(=O)Nc2ccccc2)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C26H23N3O2/c1-17-24(21-14-8-9-15-22(21)28(17)2)25-19-12-6-7-13-20(19)26(31)29(25)16-23(30)27-18-10-4-3-5-11-18/h3-15,25H,16H2,1-2H3,(H,27,30)/t25-/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)=111.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.80905  SlogP: 5.12532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20592  Sterimol/B1: 2.1899  Sterimol/B2: 4.29231  Sterimol/B3: 7.92874
  Sterimol/B4: 8.51313  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 685.659  Positive charged surface: 397.672  Negative charged surface: 286.635  Volume: 402.375
  Hydrophobic surface: 616.158  Hydrophilic surface: 69.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.