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


ASINEX-ZINC00310427

 MMsINC code: MMs00115956
Type: Neutral
Formula: C23H20N2O
SMILES:   O=C(NCc1cccnc1)C1C2c3c(C(C1)c1c2cccc1)cccc3
InChI:   InChI=1/C23H20N2O/c26-23(25-14-15-6-5-11-24-13-15)21-12-20-16-7-1-3-9-18(16)22(21)19-10-4-2-8-17(19)20/h1-11,13,20-22H,12,14H2,(H,25,26)/t20-,21-,22+/m0/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)=94.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.426 g/mol  logS: -4.19723  SlogP: 4.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139103  Sterimol/B1: 2.4399  Sterimol/B2: 3.41198  Sterimol/B3: 4.56565
  Sterimol/B4: 8.21745  Sterimol/L: 16.1011 
 
 Surface and Volume Properties
  Accessible surface: 601.665  Positive charged surface: 394.45  Negative charged surface: 207.215  Volume: 338.375
  Hydrophobic surface: 552.731  Hydrophilic surface: 48.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.