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


PUBCHEM-ZINC02867674

 MMsINC code: MMs02947170
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(C)c1cn(nc1C)CC)c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C25H26N4O/c1-5-29-15-22(18(4)28-29)17(3)26-25(30)21-14-24(19-11-7-6-10-16(19)2)27-23-13-9-8-12-20(21)23/h6-15,17H,5H2,1-4H3,(H,26,30)/t17-/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)=92.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.05441  SlogP: 5.58794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746365  Sterimol/B1: 3.63654  Sterimol/B2: 4.16389  Sterimol/B3: 4.22535
  Sterimol/B4: 9.98378  Sterimol/L: 15.6151 
 
 Surface and Volume Properties
  Accessible surface: 712.298  Positive charged surface: 430.886  Negative charged surface: 272.888  Volume: 403
  Hydrophobic surface: 610.344  Hydrophilic surface: 101.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.