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


IFLAB-ZINC04190117

 MMsINC code: MMs02026775
Type: Neutral
Formula: C25H26FN4+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(c2c3c([nH]c2C)cccc3)c2cccnc2)cc1
InChI:   InChI=1/C25H25FN4/c1-18-24(22-6-2-3-7-23(22)28-18)25(19-5-4-12-27-17-19)30-15-13-29(14-16-30)21-10-8-20(26)9-11-21/h2-12,17,25,28H,13-16H2,1H3/p+1/t25-/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)=110.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.509 g/mol  logS: -4.51056  SlogP: 3.60042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174032  Sterimol/B1: 2.29828  Sterimol/B2: 5.21121  Sterimol/B3: 7.00602
  Sterimol/B4: 7.87025  Sterimol/L: 16.8547 
 
 Surface and Volume Properties
  Accessible surface: 672.148  Positive charged surface: 426.195  Negative charged surface: 243.521  Volume: 404.5
  Hydrophobic surface: 609.496  Hydrophilic surface: 62.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs02026776
IFLAB-ZINC04190117