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


IBS-ZINC02334422

 MMsINC code: MMs01835453
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C26H23N5O/c1-16-12-17(2)14-19(13-16)28-26(32)22-23-25(30-21-11-7-6-10-20(21)29-23)31(24(22)27)15-18-8-4-3-5-9-18/h3-14H,15,27H2,1-2H3,(H,28,32)

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)=132.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.26428  SlogP: 5.35054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134141  Sterimol/B1: 2.18218  Sterimol/B2: 6.75363  Sterimol/B3: 6.77327
  Sterimol/B4: 7.59798  Sterimol/L: 15.9313 
 
 Surface and Volume Properties
  Accessible surface: 721.133  Positive charged surface: 427.513  Negative charged surface: 293.62  Volume: 413.375
  Hydrophobic surface: 598.31  Hydrophilic surface: 122.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.