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


COMGENEX-ZINC04872621

 MMsINC code: MMs01164144
Type: Neutral
Formula: C19H30N2O3
SMILES:   o1cc(cc1)C(=O)N(CCC(C)C)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C19H30N2O3/c1-15(2)8-11-21(19(23)16-10-13-24-14-16)12-9-18(22)20-17-6-4-3-5-7-17/h10,13-15,17H,3-9,11-12H2,1-2H3,(H,20,22)

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)=69.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -4.10872  SlogP: 3.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507724  Sterimol/B1: 2.28873  Sterimol/B2: 2.72359  Sterimol/B3: 4.01177
  Sterimol/B4: 10.0189  Sterimol/L: 16.8845 
 
 Surface and Volume Properties
  Accessible surface: 634.251  Positive charged surface: 423.826  Negative charged surface: 210.426  Volume: 348
  Hydrophobic surface: 517.52  Hydrophilic surface: 116.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.