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


COMGENEX-ZINC04752056

 MMsINC code: MMs01156928
Type: Neutral
Formula: C19H33N3O2
SMILES:   O=C(N(C(C)C)CC(=O)N(Cc1n(ccc1)C)CCCC)CCC
InChI:   InChI=1/C19H33N3O2/c1-6-8-13-21(14-17-11-9-12-20(17)5)19(24)15-22(16(3)4)18(23)10-7-2/h9,11-12,16H,6-8,10,13-15H2,1-5H3

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)=47.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -2.40472  SlogP: 3.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137986  Sterimol/B1: 2.20144  Sterimol/B2: 4.13155  Sterimol/B3: 4.69416
  Sterimol/B4: 11.3704  Sterimol/L: 16.1568 
 
 Surface and Volume Properties
  Accessible surface: 642.077  Positive charged surface: 466.387  Negative charged surface: 175.69  Volume: 364.125
  Hydrophobic surface: 494.064  Hydrophilic surface: 148.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.