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


ASINEX-ZINC00930893

 MMsINC code: MMs00224614
Type: Neutral
Formula: C30H32N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(OC)cc1)c
ccc2
InChI:   InChI=1/C30H32N2O6/c1-36-24-17-13-22(14-18-24)32(30(35)27-19-37-25-9-5-6-10-26(25)38-27)28(20-11-15-23(33)16-12-20)29(34)31-21-7-3-2-4-8-21/h5-6,9-18,21,27-28,33H,2-4,7-8,19H2,1H3,(H,31,34)/t27-,28+/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)=178.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.594 g/mol  logS: -6.62496  SlogP: 4.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141931  Sterimol/B1: 2.03711  Sterimol/B2: 2.86727  Sterimol/B3: 7.54358
  Sterimol/B4: 11.32  Sterimol/L: 18.1521 
 
 Surface and Volume Properties
  Accessible surface: 798.465  Positive charged surface: 560.406  Negative charged surface: 238.059  Volume: 491
  Hydrophobic surface: 675.957  Hydrophilic surface: 122.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.