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


COMGENEX-ZINC05096718

 MMsINC code: MMs01174630
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCCCCCC)c1ncc(nc1)C
InChI:   InChI=1/C22H30N4O2/c1-3-4-5-9-13-23-21(27)12-14-26(17-19-10-7-6-8-11-19)22(28)20-16-24-18(2)15-25-20/h6-8,10-11,15-16H,3-5,9,12-14,17H2,1-2H3,(H,23,27)

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)=89.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.27208  SlogP: 3.78042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440314  Sterimol/B1: 3.51258  Sterimol/B2: 3.85944  Sterimol/B3: 4.79261
  Sterimol/B4: 8.69355  Sterimol/L: 21.1257 
 
 Surface and Volume Properties
  Accessible surface: 723.687  Positive charged surface: 523.76  Negative charged surface: 199.927  Volume: 397.25
  Hydrophobic surface: 612.101  Hydrophilic surface: 111.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.