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


ENAMINE-ZINC03230736

 MMsINC code: MMs01318914
Type: Neutral
Formula: C32H22F2N5+
SMILES:   Fc1cc(F)ccc1-c1c2c(nc(c1-c1[nH+]c3c([nH]1)cccc3)-c1ccccc1)n(
nc2C)-c1ccccc1
InChI:   InChI=1/C32H21F2N5/c1-19-27-28(23-17-16-21(33)18-24(23)34)29(31-35-25-14-8-9-15-26(25)36-31)30(20-10-4-2-5-11-20)37-32(27)39(38-19)22-12-6-3-7-13-22/h2-18H,1H3,(H,35,36)/p+1

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)=120.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.559 g/mol  logS: -12.1703  SlogP: 7.30352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783473  Sterimol/B1: 3.31466  Sterimol/B2: 3.57933  Sterimol/B3: 3.92134
  Sterimol/B4: 11.7159  Sterimol/L: 18.4101 
 
 Surface and Volume Properties
  Accessible surface: 770.666  Positive charged surface: 425.104  Negative charged surface: 341.093  Volume: 481.625
  Hydrophobic surface: 733.218  Hydrophilic surface: 37.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01318915
ENAMINE-ZINC03230736