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


PUBCHEM-ZINC06488793

 MMsINC code: MMs03763568
Type: Neutral
Formula: C21H26N2O3
SMILES:   OC1C(O)C(N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1C)C
InChI:   InChI=1/C21H26N2O3/c1-15-19(24)20(25)16(2)23(14-18-11-7-4-8-12-18)21(26)22(15)13-17-9-5-3-6-10-17/h3-12,15-16,19-20,24-25H,13-14H2,1-2H3/t15-,16-,19+,20+/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)=107.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.32633  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254469  Sterimol/B1: 1.97059  Sterimol/B2: 4.09165  Sterimol/B3: 4.59666
  Sterimol/B4: 9.17096  Sterimol/L: 12.774 
 
 Surface and Volume Properties
  Accessible surface: 560.428  Positive charged surface: 361.381  Negative charged surface: 199.047  Volume: 352.875
  Hydrophobic surface: 439.209  Hydrophilic surface: 121.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.