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


CHEMBRIDGE-ZINC04975624

 MMsINC code: MMs00816343
Type: Neutral
Formula: C22H42N4O2
SMILES:   O=C(NCCCCCCNC(=O)N1CCCCC1CC)N1CCCCC1CC
InChI:   InChI=1/C22H42N4O2/c1-3-19-13-7-11-17-25(19)21(27)23-15-9-5-6-10-16-24-22(28)26-18-12-8-14-20(26)4-2/h19-20H,3-18H2,1-2H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1

Download   format file 
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)=41.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.604 g/mol  logS: -2.77948  SlogP: 4.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156809  Sterimol/B1: 2.56212  Sterimol/B2: 3.12498  Sterimol/B3: 3.13871
  Sterimol/B4: 7.51127  Sterimol/L: 22.522 
 
 Surface and Volume Properties
  Accessible surface: 766.436  Positive charged surface: 634.156  Negative charged surface: 132.281  Volume: 423.75
  Hydrophobic surface: 667.447  Hydrophilic surface: 98.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.