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


ENAMINE-ZINC06982522

 MMsINC code: MMs01717366
Type: Neutral
Formula: C24H27FN2O4
SMILES:   Fc1ccc(cc1)C1=COc2c(ccc(OCC(O)CN3CCCN(CC3)C)c2)C1=O
InChI:   InChI=1/C24H27FN2O4/c1-26-9-2-10-27(12-11-26)14-19(28)15-30-20-7-8-21-23(13-20)31-16-22(24(21)29)17-3-5-18(25)6-4-17/h3-8,13,16,19,28H,2,9-12,14-15H2,1H3/t19-/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)=138.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.488 g/mol  logS: -4.54849  SlogP: 2.8191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283294  Sterimol/B1: 2.43115  Sterimol/B2: 2.56703  Sterimol/B3: 5.31105
  Sterimol/B4: 5.59692  Sterimol/L: 23.7223 
 
 Surface and Volume Properties
  Accessible surface: 714.031  Positive charged surface: 481.417  Negative charged surface: 232.614  Volume: 404.5
  Hydrophobic surface: 631.324  Hydrophilic surface: 82.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01717367
ENAMINE-ZINC06982522