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


IBS-ZINC02216746

 MMsINC code: MMs01805811
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)c(ccc2)C)C)c1ccc(cc1)C
InChI:   InChI=1/C25H23N5O/c1-14-7-9-17(10-8-14)18-11-21-20(22(31)12-18)13-26-24(28-21)30-25-27-16(3)19-6-4-5-15(2)23(19)29-25/h4-10,13,18H,11-12H2,1-3H3,(H,26,27,28,29,30)/t18-/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)=63.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -7.03641  SlogP: 5.00133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202025  Sterimol/B1: 3.41708  Sterimol/B2: 3.806  Sterimol/B3: 4.0341
  Sterimol/B4: 6.95585  Sterimol/L: 21.8698 
 
 Surface and Volume Properties
  Accessible surface: 700.741  Positive charged surface: 450.662  Negative charged surface: 244.671  Volume: 398.5
  Hydrophobic surface: 580.956  Hydrophilic surface: 119.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.