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


COMGENEX-ZINC06835232

 MMsINC code: MMs01214090
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C20H28N2O3/c1-14(2)21-18(23)17-13-25-20(11-9-15(3)10-12-20)22(17)19(24)16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,21,23)/t15-,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)=246.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.58581  SlogP: 2.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116828  Sterimol/B1: 3.18221  Sterimol/B2: 4.52394  Sterimol/B3: 4.58238
  Sterimol/B4: 6.37339  Sterimol/L: 14.1958 
 
 Surface and Volume Properties
  Accessible surface: 550.211  Positive charged surface: 389.148  Negative charged surface: 161.063  Volume: 337.875
  Hydrophobic surface: 463.855  Hydrophilic surface: 86.356
 
 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.