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


ENAMINE-ZINC06552838

MMsINC code: MMs01672646

Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C(NC1CCCC1)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H28N6O2/c29-20(16-27-12-14-28(15-13-27)22-23-10-5-11-24-22)26-19-9-4-3-8-18(19)21(30)25-17-6-1-2-7-17/h3-5,8-11,17H,1-2,6-7,12-16H2,(H,25,30)(H,26,29)

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)=145.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -3.9621  SlogP: 1.9097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415638  Sterimol/B1: 2.49401  Sterimol/B2: 3.60615  Sterimol/B3: 4.60317
  Sterimol/B4: 8.80394  Sterimol/L: 21.9834 
 
 Surface and Volume Properties
  Accessible surface: 724.198  Positive charged surface: 559.344  Negative charged surface: 164.855  Volume: 398.625
  Hydrophobic surface: 638.626  Hydrophilic surface: 85.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01672647
ENAMINE-ZINC06552838