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


ASINEX-ZINC01340233

 MMsINC code: MMs00239556
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CCc1ccccc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C25H24N4O2/c1-18-8-7-11-20(16-18)26-25(31)29(15-14-19-9-3-2-4-10-19)17-23-27-22-13-6-5-12-21(22)24(30)28-23/h2-13,16H,14-15,17H2,1H3,(H,26,31)(H,27,28,30)

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)=78.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.2264  SlogP: 4.54519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236485  Sterimol/B1: 2.4185  Sterimol/B2: 2.99847  Sterimol/B3: 6.54943
  Sterimol/B4: 12.5633  Sterimol/L: 15.342 
 
 Surface and Volume Properties
  Accessible surface: 717.457  Positive charged surface: 422.319  Negative charged surface: 295.138  Volume: 408.5
  Hydrophobic surface: 619.577  Hydrophilic surface: 97.88
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.