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


COMGENEX-ZINC04955569

 MMsINC code: MMs01171864
Type: Neutral
Formula: C19H37N3O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C)C(N)C(C)C
InChI:   InChI=1/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3/t14-,15-,17+/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)=125.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.524 g/mol  logS: -3.92231  SlogP: 2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604608  Sterimol/B1: 2.26744  Sterimol/B2: 2.74259  Sterimol/B3: 4.26241
  Sterimol/B4: 8.2633  Sterimol/L: 17.2523 
 
 Surface and Volume Properties
  Accessible surface: 627.792  Positive charged surface: 453.422  Negative charged surface: 174.37  Volume: 369
  Hydrophobic surface: 423.288  Hydrophilic surface: 204.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01171865
COMGENEX-ZINC04955569