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


OTAVA-ZINC06143477

 MMsINC code: MMs02605893
Type: Ionized
Formula: C26H30FN2O4+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,23,31H,3,10-15H2,1-2H3/p+1/t23-/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)=97.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.534 g/mol  logS: -5.47217  SlogP: 2.42154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11206  Sterimol/B1: 2.48027  Sterimol/B2: 4.15007  Sterimol/B3: 4.4407
  Sterimol/B4: 8.98166  Sterimol/L: 16.8446 
 
 Surface and Volume Properties
  Accessible surface: 693.004  Positive charged surface: 469.135  Negative charged surface: 223.869  Volume: 441.5
  Hydrophobic surface: 554.442  Hydrophilic surface: 138.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02605888
OTAVA-ZINC06143477