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


COMGENEX-ZINC06765030

 MMsINC code: MMs01200498
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2ccccc2OC)C12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N2O4/c1-14(2)22-19(24)17-13-27-21(11-9-15(3)10-12-21)23(17)20(25)16-7-5-6-8-18(16)26-4/h5-8,14-15,17H,9-13H2,1-4H3,(H,22,24)/t15-,17-,21+/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)=381.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.63619  SlogP: 2.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971276  Sterimol/B1: 2.46222  Sterimol/B2: 3.2402  Sterimol/B3: 4.44038
  Sterimol/B4: 10.5342  Sterimol/L: 15.4828 
 
 Surface and Volume Properties
  Accessible surface: 619.645  Positive charged surface: 465.415  Negative charged surface: 154.23  Volume: 361.375
  Hydrophobic surface: 509.192  Hydrophilic surface: 110.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.