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


MDPI-ZINC04265781

 MMsINC code: MMs02185398
Type: Tautomer
Formula: C34H18N2O4
SMILES:   O=C1C2N(c3c1c1c(cc4c(c1)cccc4)cc3)C(=O)C1N(c3c(c4c(cc5c(c4)c
ccc5)cc3)C1=O)C2=O
InChI:   InChI=1/C34H18N2O4/c37-31-27-23-15-19-7-3-1-5-17(19)13-21(23)9-11-25(27)35-29(31)33(39)36-26-12-10-22-14-18-6-2-4-8-20(18)16-24(22)28(26)32(38)30(36)34(35)40/h1-16,29-30H/t29-,30+

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)=219.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.528 g/mol  logS: -11.9393  SlogP: 5.809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00594909  Sterimol/B1: 3.04724  Sterimol/B2: 3.64613  Sterimol/B3: 4.59802
  Sterimol/B4: 5.47024  Sterimol/L: 24.4185 
 
 Surface and Volume Properties
  Accessible surface: 755.946  Positive charged surface: 358.792  Negative charged surface: 352.656  Volume: 466.25
  Hydrophobic surface: 635.802  Hydrophilic surface: 120.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02185396
MDPI-ZINC04265781