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


COMGENEX-ZINC06835184

 MMsINC code: MMs01214054
Type: Neutral
Formula: C19H34N2O3
SMILES:   O1CC(N(C(=O)CC(C)(C)C)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C19H34N2O3/c1-6-11-20-17(23)15-13-24-19(9-7-14(2)8-10-19)21(15)16(22)12-18(3,4)5/h14-15H,6-13H2,1-5H3,(H,20,23)/t14-,15-,19+/m1/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)=67.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.492 g/mol  logS: -4.44726  SlogP: 3.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146207  Sterimol/B1: 3.0741  Sterimol/B2: 3.45443  Sterimol/B3: 5.02983
  Sterimol/B4: 9.68694  Sterimol/L: 15.9504 
 
 Surface and Volume Properties
  Accessible surface: 625.182  Positive charged surface: 481.764  Negative charged surface: 143.418  Volume: 358.5
  Hydrophobic surface: 498.331  Hydrophilic surface: 126.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.