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


COMGENEX-ZINC06835242

 MMsINC code: MMs01214100
Type: Tautomer
Formula: C22H30FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H30FN3O3/c1-16-7-9-22(10-8-16)26(20(27)17-5-3-4-6-18(17)23)19(15-29-22)21(28)25-13-11-24(2)12-14-25/h3-6,16,19H,7-15H2,1-2H3/t16-,19-,22+/m1/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)=115.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -4.16711  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15671  Sterimol/B1: 3.32193  Sterimol/B2: 3.53064  Sterimol/B3: 4.23365
  Sterimol/B4: 9.87383  Sterimol/L: 15.2426 
 
 Surface and Volume Properties
  Accessible surface: 636.893  Positive charged surface: 474.937  Negative charged surface: 161.956  Volume: 385.25
  Hydrophobic surface: 581.793  Hydrophilic surface: 55.1
 
 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:


MMs01214099
COMGENEX-ZINC06835242