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


COMGENEX-ZINC00736862

 MMsINC code: MMs01125855
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C21H31N3O3/c1-15(2)20(25)23-16-8-9-19(24-10-4-3-5-11-24)18(13-16)21(26)22-14-17-7-6-12-27-17/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1

Download   format file 
Drug Similarity  |  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)=129.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.52058  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776259  Sterimol/B1: 2.79635  Sterimol/B2: 3.16152  Sterimol/B3: 4.52835
  Sterimol/B4: 10.5918  Sterimol/L: 15.5771 
 
 Surface and Volume Properties
  Accessible surface: 685.113  Positive charged surface: 533.394  Negative charged surface: 151.719  Volume: 378.375
  Hydrophobic surface: 571.087  Hydrophilic surface: 114.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.