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


PUBCHEM-ZINC06614032

 MMsINC code: MMs03819140
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C19H21FN2O2/c1-13-8-9-16(21-12-13)18(14-5-4-6-15(20)11-14)22-10-3-2-7-17(22)19(23)24/h4-6,8-9,11-12,17-18H,2-3,7,10H2,1H3,(H,23,24)/t17-,18-/m1/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)=105.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -3.12445  SlogP: 3.65312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419265  Sterimol/B1: 3.67665  Sterimol/B2: 4.15629  Sterimol/B3: 5.7213
  Sterimol/B4: 8.30007  Sterimol/L: 12.2271 
 
 Surface and Volume Properties
  Accessible surface: 552.506  Positive charged surface: 351.031  Negative charged surface: 201.474  Volume: 315.375
  Hydrophobic surface: 475.862  Hydrophilic surface: 76.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.