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


ENAMINE-ZINC05065826

 MMsINC code: MMs01581523
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C(NNC(=O)CNC(=O)Cc1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O3/c1-15-9-11-17(12-10-15)22(28)25-24-21(27)14-23-20(26)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12H,13-14H2,1H3,(H,23,26)(H,24,27)(H,25,28)

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)=112.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -6.16924  SlogP: 2.26809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341992  Sterimol/B1: 2.78315  Sterimol/B2: 4.73605  Sterimol/B3: 4.89244
  Sterimol/B4: 5.13683  Sterimol/L: 22.1173 
 
 Surface and Volume Properties
  Accessible surface: 676.297  Positive charged surface: 386.227  Negative charged surface: 283.377  Volume: 364.625
  Hydrophobic surface: 528.433  Hydrophilic surface: 147.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.