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


IBS-ZINC00727902

 MMsINC code: MMs01757688
Type: Neutral
Formula: C24H22N4O4
SMILES:   O1C2=C(C(C(C#N)=C1N)c1cc(OC)c(OC)cc1)C(=O)N(Cc1cccnc1)C(=C2)
C
InChI:   InChI=1/C24H22N4O4/c1-14-9-20-22(24(29)28(14)13-15-5-4-8-27-12-15)21(17(11-25)23(26)32-20)16-6-7-18(30-2)19(10-16)31-3/h4-10,12,21H,13,26H2,1-3H3/t21-/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)=109.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -4.47566  SlogP: 3.37318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277868  Sterimol/B1: 4.30637  Sterimol/B2: 5.09911  Sterimol/B3: 5.23686
  Sterimol/B4: 7.95146  Sterimol/L: 12.6501 
 
 Surface and Volume Properties
  Accessible surface: 669.315  Positive charged surface: 470.909  Negative charged surface: 198.406  Volume: 400.125
  Hydrophobic surface: 495.303  Hydrophilic surface: 174.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.