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


SIAL-ZINC05316939

 MMsINC code: MMs03929393
Type: Neutral
Formula: C32H24N4O3
SMILES:   O=C1c2c(ccc3[nH]c(nc23)/C(/NC(=O)c2ccccc2)=C/c2ccc(N(C)C)cc2
)C(=O)c2c1cccc2
InChI:   InChI=1/C32H24N4O3/c1-36(2)21-14-12-19(13-15-21)18-26(34-32(39)20-8-4-3-5-9-20)31-33-25-17-16-24-27(28(25)35-31)30(38)23-11-7-6-10-22(23)29(24)37/h3-18H,1-2H3,(H,33,35)(H,34,39)/b26-18-

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)=200.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.569 g/mol  logS: -8.31723  SlogP: 5.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235351  Sterimol/B1: 2.67695  Sterimol/B2: 4.26393  Sterimol/B3: 4.38756
  Sterimol/B4: 9.3518  Sterimol/L: 21.8214 
 
 Surface and Volume Properties
  Accessible surface: 802.203  Positive charged surface: 487.734  Negative charged surface: 314.469  Volume: 485.75
  Hydrophobic surface: 684.543  Hydrophilic surface: 117.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.