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


ASINEX-ZINC00880535

 MMsINC code: MMs00205684
Type: Neutral
Formula: C23H29N3O5
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCOc1c2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H29N3O5/c27-22-16(9-15-10-20-21(31-14-30-20)11-19(15)25-22)12-26(13-18-7-4-8-29-18)23(28)24-17-5-2-1-3-6-17/h9-11,17-18H,1-8,12-14H2,(H,24,28)(H,25,27)/t18-/m0/s1

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)=43.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.25384  SlogP: 3.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651642  Sterimol/B1: 2.75981  Sterimol/B2: 4.54069  Sterimol/B3: 5.70979
  Sterimol/B4: 7.53785  Sterimol/L: 17.1425 
 
 Surface and Volume Properties
  Accessible surface: 692.674  Positive charged surface: 526.214  Negative charged surface: 166.46  Volume: 404.5
  Hydrophobic surface: 555.117  Hydrophilic surface: 137.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.