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


IBS-ZINC06665216

 MMsINC code: MMs01964251
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CCN1CCCCC1)c1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1C
InChI:   InChI=1/C24H29N3O3/c1-17-22(30-15-14-27-12-4-3-5-13-27)11-10-20(24(17)28)23-21(16-25-26-23)18-6-8-19(29-2)9-7-18/h6-11,16,28H,3-5,12-15H2,1-2H3,(H,25,26)

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)=112.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.1938  SlogP: 4.63102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903943  Sterimol/B1: 2.42597  Sterimol/B2: 3.97499  Sterimol/B3: 6.4499
  Sterimol/B4: 9.08431  Sterimol/L: 17.0694 
 
 Surface and Volume Properties
  Accessible surface: 710.637  Positive charged surface: 535.087  Negative charged surface: 175.55  Volume: 407.5
  Hydrophobic surface: 588.05  Hydrophilic surface: 122.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01964252
IBS-ZINC06665216