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


IBS-ZINC02338989

 MMsINC code: MMs01836708
Type: Neutral
Formula: C24H27N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCCC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C24H27N3O5/c1-5-6-11-27-22(14-12-17(30-2)23(32-4)18(13-14)31-3)19-20(25-26-21(19)24(27)29)15-9-7-8-10-16(15)28/h7-10,12-13,22,28H,5-6,11H2,1-4H3,(H,25,26)/t22-/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)=154.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -5.13285  SlogP: 4.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372032  Sterimol/B1: 3.36758  Sterimol/B2: 4.19903  Sterimol/B3: 7.76146
  Sterimol/B4: 9.22898  Sterimol/L: 15.6031 
 
 Surface and Volume Properties
  Accessible surface: 699.086  Positive charged surface: 525.73  Negative charged surface: 173.356  Volume: 415.75
  Hydrophobic surface: 531.691  Hydrophilic surface: 167.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.