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


IFLAB-ZINC00943297

 MMsINC code: MMs01981277
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/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)=80.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.40982  SlogP: 3.09214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161631  Sterimol/B1: 2.04778  Sterimol/B2: 2.98785  Sterimol/B3: 5.95837
  Sterimol/B4: 11.133  Sterimol/L: 14.0054 
 
 Surface and Volume Properties
  Accessible surface: 660.489  Positive charged surface: 414.324  Negative charged surface: 238.52  Volume: 361.75
  Hydrophobic surface: 518.2  Hydrophilic surface: 142.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.