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


PUBCHEM-ZINC01448248

 MMsINC code: MMs02806625
Type: Neutral
Formula: C28H23N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1cc3c(cc1)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C28H23N3O/c32-27-17-23(19-30(27)24-10-2-1-3-11-24)28-29-25-12-6-7-13-26(25)31(28)18-20-14-15-21-8-4-5-9-22(21)16-20/h1-16,23H,17-19H2/t23-/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)=105.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.00698  SlogP: 6.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883594  Sterimol/B1: 3.37818  Sterimol/B2: 4.48691  Sterimol/B3: 6.2737
  Sterimol/B4: 8.26363  Sterimol/L: 17.6148 
 
 Surface and Volume Properties
  Accessible surface: 693.012  Positive charged surface: 377.572  Negative charged surface: 304.072  Volume: 415.75
  Hydrophobic surface: 630.28  Hydrophilic surface: 62.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.