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


PUBCHEM-ZINC02941604

 MMsINC code: MMs02963756
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(Cc1ccccc1)C(=O)CCC(NC(=O)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H24N2O4/c1-15-8-10-18(11-9-15)23-21(26)19(22-16(2)24)12-13-20(25)27-14-17-6-4-3-5-7-17/h3-11,19H,12-14H2,1-2H3,(H,22,24)(H,23,26)/t19-/m1/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)=95.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.50058  SlogP: 3.22822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324522  Sterimol/B1: 2.6002  Sterimol/B2: 3.21313  Sterimol/B3: 4.41038
  Sterimol/B4: 8.09677  Sterimol/L: 21.5269 
 
 Surface and Volume Properties
  Accessible surface: 707.018  Positive charged surface: 430.41  Negative charged surface: 276.608  Volume: 364.5
  Hydrophobic surface: 595.834  Hydrophilic surface: 111.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.