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


ASINEX-ZINC04861503

 MMsINC code: MMs00388179
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N(C(C(=O)NCc1ccccc1)c1ccccc1C)CC=C)c1ncccc1
InChI:   InChI=1/C25H25N3O2/c1-3-17-28(25(30)22-15-9-10-16-26-22)23(21-14-8-7-11-19(21)2)24(29)27-18-20-12-5-4-6-13-20/h3-16,23H,1,17-18H2,2H3,(H,27,29)/t23-/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)=136.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.99832  SlogP: 4.43782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12184  Sterimol/B1: 2.41676  Sterimol/B2: 5.21989  Sterimol/B3: 6.15666
  Sterimol/B4: 6.56212  Sterimol/L: 18.0937 
 
 Surface and Volume Properties
  Accessible surface: 662.829  Positive charged surface: 404.599  Negative charged surface: 258.23  Volume: 404.875
  Hydrophobic surface: 569.086  Hydrophilic surface: 93.743
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.