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


CHEMBRIDGE-ZINC04011393

 MMsINC code: MMs00759039
Type: Ionized
Formula: C25H27FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH2+]C(C1CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26FNO/c1-2-22-24(19-11-7-4-8-12-19)27-23(18-9-5-3-6-10-18)17-25(22,28)20-13-15-21(26)16-14-20/h3-16,22-24,27-28H,2,17H2,1H3/p+1/t22-,23-,24+,25-/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)=76.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.495 g/mol  logS: -5.9986  SlogP: 4.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199693  Sterimol/B1: 2.43532  Sterimol/B2: 3.73305  Sterimol/B3: 5.89306
  Sterimol/B4: 9.25959  Sterimol/L: 14.8754 
 
 Surface and Volume Properties
  Accessible surface: 637.915  Positive charged surface: 382.552  Negative charged surface: 255.363  Volume: 389.25
  Hydrophobic surface: 583.906  Hydrophilic surface: 54.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs00759038
CHEMBRIDGE-ZINC04011393