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


COMGENEX-ZINC06713423

 MMsINC code: MMs01192382
Type: Neutral
Formula: C23H27FN2O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H27FN2O2/c1-3-26-16-21(19-7-4-5-8-22(19)26)20(17-9-11-18(24)12-10-17)15-23(27)25-13-6-14-28-2/h4-5,7-12,16,20H,3,6,13-15H2,1-2H3,(H,25,27)/t20-/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)=66.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.479 g/mol  logS: -4.26737  SlogP: 4.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115305  Sterimol/B1: 2.68409  Sterimol/B2: 5.77111  Sterimol/B3: 6.07436
  Sterimol/B4: 6.80274  Sterimol/L: 18.9679 
 
 Surface and Volume Properties
  Accessible surface: 692.808  Positive charged surface: 478.289  Negative charged surface: 210.793  Volume: 384.875
  Hydrophobic surface: 619.37  Hydrophilic surface: 73.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.