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


PUBCHEM-ZINC06201205

 MMsINC code: MMs03608707
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H21N3O3/c1-12(2)18-16-17(20(27)25(19(16)26)13-8-4-3-5-9-13)22(24-18)14-10-6-7-11-15(14)23-21(22)28/h3-12,16-18,24H,1-2H3,(H,23,28)/t16-,17-,18-,22-/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)=124.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.29545  SlogP: 2.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14631  Sterimol/B1: 2.2396  Sterimol/B2: 3.29452  Sterimol/B3: 4.62089
  Sterimol/B4: 8.42113  Sterimol/L: 16.3611 
 
 Surface and Volume Properties
  Accessible surface: 582.345  Positive charged surface: 345.815  Negative charged surface: 236.53  Volume: 348.25
  Hydrophobic surface: 442.235  Hydrophilic surface: 140.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.