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


NIH-ZINC04143470

 MMsINC code: MMs02532711
Type: Neutral
Formula: C24H29N3O6
SMILES:   O(C)c1cc(NC(=O)c2cc(C(=O)NC3CCN(CC3)C(OCC)=O)c(cc2)CO)ccc1
InChI:   InChI=1/C24H29N3O6/c1-3-33-24(31)27-11-9-18(10-12-27)25-23(30)21-13-16(7-8-17(21)15-28)22(29)26-19-5-4-6-20(14-19)32-2/h4-8,13-14,18,28H,3,9-12,15H2,1-2H3,(H,25,30)(H,26,29)

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)=79.4944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.511 g/mol  logS: -4.34539  SlogP: 3.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463969  Sterimol/B1: 2.24352  Sterimol/B2: 4.29166  Sterimol/B3: 6.26642
  Sterimol/B4: 11.2084  Sterimol/L: 20.8291 
 
 Surface and Volume Properties
  Accessible surface: 790.312  Positive charged surface: 568.406  Negative charged surface: 221.907  Volume: 431.75
  Hydrophobic surface: 607.476  Hydrophilic surface: 182.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.