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


PEAKDALE-ZINC01502418

 MMsINC code: MMs02612655
Type: Neutral
Formula: C27H22N4O
SMILES:   O=C(NCCc1ccccc1)c1ccc(-n2ncc(c2)-c2c3c(ncc2)cccc3)cc1
InChI:   InChI=1/C27H22N4O/c32-27(29-16-14-20-6-2-1-3-7-20)21-10-12-23(13-11-21)31-19-22(18-30-31)24-15-17-28-26-9-5-4-8-25(24)26/h1-13,15,17-19H,14,16H2,(H,29,32)

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)=118.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -6.52921  SlogP: 5.05997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316054  Sterimol/B1: 3.52794  Sterimol/B2: 3.80571  Sterimol/B3: 4.742
  Sterimol/B4: 5.38642  Sterimol/L: 24.0937 
 
 Surface and Volume Properties
  Accessible surface: 740.177  Positive charged surface: 422.356  Negative charged surface: 312.977  Volume: 413.75
  Hydrophobic surface: 647.769  Hydrophilic surface: 92.408
 
 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.