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


IBS-ZINC02112767

 MMsINC code: MMs01787975
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1cc2c([nH]cc2C(N2CCC2=O)C(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C22H23N3O3/c1-13-5-4-6-14(2)20(13)24-22(27)21(25-10-9-19(25)26)17-12-23-18-8-7-15(28-3)11-16(17)18/h4-8,11-12,21,23H,9-10H2,1-3H3,(H,24,27)/t21-/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)=128.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.11343  SlogP: 3.80094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278947  Sterimol/B1: 2.4264  Sterimol/B2: 4.79582  Sterimol/B3: 6.74472
  Sterimol/B4: 7.98034  Sterimol/L: 13.5302 
 
 Surface and Volume Properties
  Accessible surface: 630.262  Positive charged surface: 344.003  Negative charged surface: 201.146  Volume: 365.25
  Hydrophobic surface: 529.984  Hydrophilic surface: 100.278
 
 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.