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


PUBCHEM-ZINC02851703

 MMsINC code: MMs02938720
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(c1ccc(NC(=O)CC(NCCC(C)C)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C21H26N2O4/c1-15(2)12-13-22-19(21(25)26)14-20(24)23-16-8-10-18(11-9-16)27-17-6-4-3-5-7-17/h3-11,15,19,22H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t19-/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)=94.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.5738  SlogP: 3.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748251  Sterimol/B1: 2.21565  Sterimol/B2: 2.40185  Sterimol/B3: 5.38402
  Sterimol/B4: 8.99954  Sterimol/L: 17.0244 
 
 Surface and Volume Properties
  Accessible surface: 689.883  Positive charged surface: 440.364  Negative charged surface: 249.519  Volume: 367.375
  Hydrophobic surface: 519.746  Hydrophilic surface: 170.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.