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


COMGENEX-ZINC06833293

 MMsINC code: MMs01212584
Type: Neutral
Formula: C19H34N2O3
SMILES:   O1CC(N(C(=O)CC(C)(C)C)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C19H34N2O3/c1-13(2)20-17(23)15-12-24-19(9-7-14(3)8-10-19)21(15)16(22)11-18(4,5)6/h13-15H,7-12H2,1-6H3,(H,20,23)/t14-,15-,19-/m0/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)=217.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.492 g/mol  logS: -4.5727  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134436  Sterimol/B1: 3.26836  Sterimol/B2: 4.38504  Sterimol/B3: 5.19158
  Sterimol/B4: 6.33824  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 559.355  Positive charged surface: 416.654  Negative charged surface: 142.701  Volume: 351
  Hydrophobic surface: 423.595  Hydrophilic surface: 135.76
 
 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.