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


NCID-ZINC04759115

 MMsINC code: MMs02401177
Type: Neutral
Formula: C25H34N2O4
SMILES:   OC(=O)C(NCCCCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H34N2O4/c28-24(29)22(20-14-8-6-9-15-20)26-18-12-4-2-1-3-5-13-19-27-23(25(30)31)21-16-10-7-11-17-21/h6-11,14-17,22-23,26-27H,1-5,12-13,18-19H2,(H,28,29)(H,30,31)/t22-,23+

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)=93.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -5.00464  SlogP: 4.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201174  Sterimol/B1: 2.19926  Sterimol/B2: 3.43094  Sterimol/B3: 3.45286
  Sterimol/B4: 6.79973  Sterimol/L: 25.8515 
 
 Surface and Volume Properties
  Accessible surface: 826.781  Positive charged surface: 554.905  Negative charged surface: 271.877  Volume: 440.75
  Hydrophobic surface: 641.647  Hydrophilic surface: 185.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.