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


ENAMINE-ZINC02180865

 MMsINC code: MMs01248380
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1C2C(Nc3n(nc(c3C2c2ccccc2)C)-c2ccccc2)=CC(C1)(C)C
InChI:   InChI=1/C25H25N3O/c1-16-21-22(17-10-6-4-7-11-17)23-19(14-25(2,3)15-20(23)29)26-24(21)28(27-16)18-12-8-5-9-13-18/h4-14,22-23,26H,15H2,1-3H3/t22-,23+/m0/s1

Download   format file 
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)=131.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -5.38855  SlogP: 5.23722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148599  Sterimol/B1: 2.37712  Sterimol/B2: 2.652  Sterimol/B3: 5.67906
  Sterimol/B4: 10.238  Sterimol/L: 14.9313 
 
 Surface and Volume Properties
  Accessible surface: 629.923  Positive charged surface: 374.796  Negative charged surface: 255.127  Volume: 386.25
  Hydrophobic surface: 543.651  Hydrophilic surface: 86.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.