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


COMGENEX-ZINC04955556

 MMsINC code: MMs01171858
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-/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)=151.065 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: 0.0578157  Sterimol/B1: 2.37288  Sterimol/B2: 3.41541  Sterimol/B3: 3.82128
  Sterimol/B4: 8.065  Sterimol/L: 17.7533 
 
 Surface and Volume Properties
  Accessible surface: 623.971  Positive charged surface: 462.319  Negative charged surface: 161.653  Volume: 365.625
  Hydrophobic surface: 428.079  Hydrophilic surface: 195.892
 
 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


MMs01171859
COMGENEX-ZINC04955556