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


COMGENEX-ZINC04720037

 MMsINC code: MMs01155282
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCC(C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H27N3O2/c1-15(2)13-24-22(26)12-19(17-6-5-7-18(11-17)27-4)20-14-23-21-10-16(3)8-9-25(20)21/h5-11,14-15,19H,12-13H2,1-4H3,(H,24,26)/t19-/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)=76.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.61215  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10725  Sterimol/B1: 2.56471  Sterimol/B2: 3.05287  Sterimol/B3: 5.44747
  Sterimol/B4: 9.47436  Sterimol/L: 18.3146 
 
 Surface and Volume Properties
  Accessible surface: 677.219  Positive charged surface: 472.781  Negative charged surface: 204.438  Volume: 374.625
  Hydrophobic surface: 577.338  Hydrophilic surface: 99.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.