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


ASINEX-ZINC00824049

 MMsINC code: MMs00182120
Type: Neutral
Formula: C24H22N4O
SMILES:   O(C)c1ccccc1CC(Cc1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/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)=82.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -5.50663  SlogP: 5.01674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177011  Sterimol/B1: 2.47453  Sterimol/B2: 3.44355  Sterimol/B3: 4.93626
  Sterimol/B4: 10.9926  Sterimol/L: 15.8185 
 
 Surface and Volume Properties
  Accessible surface: 665.208  Positive charged surface: 425.549  Negative charged surface: 239.659  Volume: 376.75
  Hydrophobic surface: 606.679  Hydrophilic surface: 58.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.