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


ASINEX-ZINC00921307

 MMsINC code: MMs00221258
Type: Neutral
Formula: C27H30N4O4
SMILES:   O(CC)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(O)cc2)C(=O)c2nccnc2)cc1
InChI:   InChI=1/C27H30N4O4/c1-2-35-23-14-10-21(11-15-23)31(27(34)24-18-28-16-17-29-24)25(19-8-12-22(32)13-9-19)26(33)30-20-6-4-3-5-7-20/h8-18,20,25,32H,2-7H2,1H3,(H,30,33)/t25-/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)=190.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -4.31277  SlogP: 4.5134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110876  Sterimol/B1: 3.34946  Sterimol/B2: 5.62467  Sterimol/B3: 6.17676
  Sterimol/B4: 6.93909  Sterimol/L: 18.784 
 
 Surface and Volume Properties
  Accessible surface: 731.182  Positive charged surface: 531.261  Negative charged surface: 199.92  Volume: 453.25
  Hydrophobic surface: 587.267  Hydrophilic surface: 143.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.