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


ASINEX-ZINC00797960

 MMsINC code: MMs00168580
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-2-31-19-9-3-7-17(12-19)22(28)20-21(18-8-5-11-26-14-18)27(24(30)23(20)29)15-16-6-4-10-25-13-16/h3-14,20-21H,2,15H2,1H3/t20-,21+/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)=94.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.39015  SlogP: 3.3889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119498  Sterimol/B1: 3.73645  Sterimol/B2: 4.95512  Sterimol/B3: 5.97174
  Sterimol/B4: 8.59623  Sterimol/L: 16.8528 
 
 Surface and Volume Properties
  Accessible surface: 686.4  Positive charged surface: 432.732  Negative charged surface: 253.668  Volume: 392.125
  Hydrophobic surface: 528.875  Hydrophilic surface: 157.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00168582
ASINEX-ZINC00797960


MMs00168583
ASINEX-ZINC00797960


MMs00168581
ASINEX-ZINC00797960