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


CHEMDIV-ZINC02952645

 MMsINC code: MMs00897496
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(c2ccc(cc2)CC(=O)NCCCOC(C)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H25N3O4/c1-15(2)29-13-5-12-23-20(26)14-16-8-10-17(11-9-16)25-21(27)18-6-3-4-7-19(18)24-22(25)28/h3-4,6-11,15H,5,12-14H2,1-2H3,(H,23,26)(H,24,28)

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)=79.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.8622  SlogP: 3.35267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202357  Sterimol/B1: 2.56146  Sterimol/B2: 3.107  Sterimol/B3: 4.73595
  Sterimol/B4: 5.5686  Sterimol/L: 24.212 
 
 Surface and Volume Properties
  Accessible surface: 729.048  Positive charged surface: 479.955  Negative charged surface: 249.093  Volume: 383.875
  Hydrophobic surface: 543.17  Hydrophilic surface: 185.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.