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


PUBCHEM-ZINC00713060

 MMsINC code: MMs02732337
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C)C)c1ccccc1
InChI:   InChI=1/C22H21N3O3/c1-15-11-12-23-20(13-15)25-22(27)17-7-6-8-18(14-17)24-21(26)16(2)28-19-9-4-3-5-10-19/h3-14,16H,1-2H3,(H,24,26)(H,23,25,27)/t16-/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)=115.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.25593  SlogP: 4.04832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014462  Sterimol/B1: 3.17992  Sterimol/B2: 3.42171  Sterimol/B3: 4.47812
  Sterimol/B4: 7.28099  Sterimol/L: 20.8779 
 
 Surface and Volume Properties
  Accessible surface: 679.736  Positive charged surface: 407.32  Negative charged surface: 272.416  Volume: 363.75
  Hydrophobic surface: 562.407  Hydrophilic surface: 117.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.