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


CHEMDIV-ZINC04118038

 MMsINC code: MMs00927812
Type: Neutral
Formula: C21H22FN3
SMILES:   Fc1ccccc1-c1nc(NC2CCCCC2C)c2c(n1)cccc2
InChI:   InChI=1/C21H22FN3/c1-14-8-2-6-12-18(14)23-21-16-10-4-7-13-19(16)24-20(25-21)15-9-3-5-11-17(15)22/h3-5,7,9-11,13-14,18H,2,6,8,12H2,1H3,(H,23,24,25)/t14-,18+/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)=60.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.426 g/mol  logS: -6.89569  SlogP: 5.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122025  Sterimol/B1: 2.06763  Sterimol/B2: 4.78929  Sterimol/B3: 6.79947
  Sterimol/B4: 8.09392  Sterimol/L: 14.6938 
 
 Surface and Volume Properties
  Accessible surface: 574.07  Positive charged surface: 359.567  Negative charged surface: 203.438  Volume: 334.5
  Hydrophobic surface: 527.022  Hydrophilic surface: 47.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.