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


COMGENEX-ZINC06770628

 MMsINC code: MMs01203665
Type: Tautomer
Formula: C22H34N2O3
SMILES:   O1CCOc2c1cc(cc2)CN(CC1N(CCC1)CC)C(=O)CC(C)(C)C
InChI:   InChI=1/C22H34N2O3/c1-5-23-10-6-7-18(23)16-24(21(25)14-22(2,3)4)15-17-8-9-19-20(13-17)27-12-11-26-19/h8-9,13,18H,5-7,10-12,14-16H2,1-4H3/t18-/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)=112.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -4.20689  SlogP: 3.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210844  Sterimol/B1: 2.41548  Sterimol/B2: 2.44805  Sterimol/B3: 6.61377
  Sterimol/B4: 10.3238  Sterimol/L: 14.9015 
 
 Surface and Volume Properties
  Accessible surface: 661.38  Positive charged surface: 505.432  Negative charged surface: 155.948  Volume: 393
  Hydrophobic surface: 554.87  Hydrophilic surface: 106.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01203664
COMGENEX-ZINC06770628