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


COMGENEX-ZINC00748760

 MMsINC code: MMs01127422
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)NC2CCCCC2)ccc1N1CCCC1
InChI:   InChI=1/C22H34N4O2/c1-3-16(2)23-21(27)19-15-18(11-12-20(19)26-13-7-8-14-26)25-22(28)24-17-9-5-4-6-10-17/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,23,27)(H2,24,25,28)/t16-/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)=108.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -4.38144  SlogP: 4.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675291  Sterimol/B1: 2.31978  Sterimol/B2: 2.50613  Sterimol/B3: 5.47448
  Sterimol/B4: 10.8899  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 711.774  Positive charged surface: 550.369  Negative charged surface: 161.404  Volume: 400.5
  Hydrophobic surface: 579.321  Hydrophilic surface: 132.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.