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


ASINEX-ZINC00913299

 MMsINC code: MMs00217070
Type: Neutral
Formula: C24H24N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C1NC(=O)NC(C)=C1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C24H24N4O5/c1-14-20(23(29)33-4)22(26-24(30)25-14)17-13-28(16-8-6-5-7-9-16)27-21(17)15-10-11-18(31-2)19(12-15)32-3/h5-13,22H,1-4H3,(H2,25,26,30)/t22-/m0/s1

Download   format file 
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)=104.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.479 g/mol  logS: -5.16741  SlogP: 3.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203594  Sterimol/B1: 2.33047  Sterimol/B2: 4.24939  Sterimol/B3: 6.65774
  Sterimol/B4: 11.4124  Sterimol/L: 16.4578 
 
 Surface and Volume Properties
  Accessible surface: 722.953  Positive charged surface: 489.182  Negative charged surface: 233.771  Volume: 414.25
  Hydrophobic surface: 583.424  Hydrophilic surface: 139.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.