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


COMGENEX-ZINC06835240

 MMsINC code: MMs01214096
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O3/c1-13-8-10-20(11-9-13)23(19(25)15-4-2-3-5-16(15)21)17(12-26-20)18(24)22-14-6-7-14/h2-5,13-14,17H,6-12H2,1H3,(H,22,24)/t13-,17-,20-/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)=283.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -4.77875  SlogP: 2.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106046  Sterimol/B1: 3.27982  Sterimol/B2: 4.35999  Sterimol/B3: 4.69773
  Sterimol/B4: 6.51137  Sterimol/L: 14.3596 
 
 Surface and Volume Properties
  Accessible surface: 553.843  Positive charged surface: 374.969  Negative charged surface: 178.874  Volume: 336
  Hydrophobic surface: 463.201  Hydrophilic surface: 90.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.