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


COMGENEX-ZINC06773729

 MMsINC code: MMs01205677
Type: Neutral
Formula: C23H28N4O2
SMILES:   o1cccc1CN(CCC(=O)NC(CC)C)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C23H28N4O2/c1-3-16(2)24-21(28)12-13-27(15-18-7-6-14-29-18)23-19-8-4-5-9-20(19)25-22(26-23)17-10-11-17/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,24,28)/t16-/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)=99.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.09703  SlogP: 4.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163928  Sterimol/B1: 3.65645  Sterimol/B2: 6.01201  Sterimol/B3: 6.25137
  Sterimol/B4: 7.32207  Sterimol/L: 16.303 
 
 Surface and Volume Properties
  Accessible surface: 713.839  Positive charged surface: 458.707  Negative charged surface: 253.438  Volume: 399.375
  Hydrophobic surface: 563.18  Hydrophilic surface: 150.659
 
 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.