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


CHEMDIV-ZINC06743284

 MMsINC code: MMs01008155
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccccc1C1N(CCO)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C21H20FN3O3/c1-11-9-12(2)16(15(27)10-11)18-17-19(24-23-18)21(28)25(7-8-26)20(17)13-5-3-4-6-14(13)22/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)/t20-/m0/s1

Download   format file 
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)=109.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.97779  SlogP: 3.17124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211165  Sterimol/B1: 3.65812  Sterimol/B2: 4.30388  Sterimol/B3: 5.2216
  Sterimol/B4: 6.96572  Sterimol/L: 15.0545 
 
 Surface and Volume Properties
  Accessible surface: 572.176  Positive charged surface: 368.991  Negative charged surface: 203.185  Volume: 349.5
  Hydrophobic surface: 426.805  Hydrophilic surface: 145.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.