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


IBS-ZINC05345448

 MMsINC code: MMs01941219
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)Nc1ccccc1N1CCCCC1
InChI:   InChI=1/C23H27N3O4/c1-28-20-14-17-15(21(29-2)22(20)30-3)13-18(24-17)23(27)25-16-9-5-6-10-19(16)26-11-7-4-8-12-26/h5-6,9-10,13-14,24H,4,7-8,11-12H2,1-3H3,(H,25,27)

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)=159.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.63039  SlogP: 4.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644384  Sterimol/B1: 2.289  Sterimol/B2: 2.66795  Sterimol/B3: 5.06364
  Sterimol/B4: 9.78526  Sterimol/L: 17.7436 
 
 Surface and Volume Properties
  Accessible surface: 703.425  Positive charged surface: 534.974  Negative charged surface: 163.335  Volume: 399.75
  Hydrophobic surface: 623.176  Hydrophilic surface: 80.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.