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


IBS-ZINC02308449

 MMsINC code: MMs01828919
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C(N2CCc3c(C2)cccc3)C)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-31-24(29)22-21(19-13-18(30-3)9-10-20(19)25-22)26-23(28)15(2)27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13,15,25H,4,11-12,14H2,1-3H3,(H,26,28)/t15-/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)=125.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.96598  SlogP: 4.00487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947304  Sterimol/B1: 2.48757  Sterimol/B2: 4.11279  Sterimol/B3: 5.15975
  Sterimol/B4: 10.8155  Sterimol/L: 18.5461 
 
 Surface and Volume Properties
  Accessible surface: 725.606  Positive charged surface: 495.681  Negative charged surface: 224.885  Volume: 405.5
  Hydrophobic surface: 595.417  Hydrophilic surface: 130.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01828920
IBS-ZINC02308449