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


COMGENEX-ZINC04424766

 MMsINC code: MMs01139159
Type: Neutral
Formula: C19H32N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NCCC(C)C
InChI:   InChI=1/C19H32N2O3/c1-4-5-6-7-12-21(19(23)17-10-14-24-15-17)13-9-18(22)20-11-8-16(2)3/h10,14-16H,4-9,11-13H2,1-3H3,(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)=63.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -4.71222  SlogP: 3.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379086  Sterimol/B1: 2.17167  Sterimol/B2: 2.39837  Sterimol/B3: 4.23072
  Sterimol/B4: 9.60144  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 680.022  Positive charged surface: 463.215  Negative charged surface: 216.807  Volume: 359.5
  Hydrophobic surface: 529.651  Hydrophilic surface: 150.371
 
 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.