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


CHEMDIV-ZINC04035433

MMsINC code: MMs00923725

Type: Neutral
Formula: C24H31FN4O
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)C2CCCCC2)c2cccnc2)cc1
InChI:   InChI=1/C24H31FN4O/c25-21-8-10-22(11-9-21)28-13-15-29(16-14-28)23(20-7-4-12-26-17-20)18-27-24(30)19-5-2-1-3-6-19/h4,7-12,17,19,23H,1-3,5-6,13-16,18H2,(H,27,30)/t23-/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)=169.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.537 g/mol  logS: -4.19085  SlogP: 3.876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120345  Sterimol/B1: 2.53464  Sterimol/B2: 3.02408  Sterimol/B3: 5.50796
  Sterimol/B4: 11.8938  Sterimol/L: 15.2565 
 
 Surface and Volume Properties
  Accessible surface: 690.332  Positive charged surface: 491.711  Negative charged surface: 198.621  Volume: 406.5
  Hydrophobic surface: 626.82  Hydrophilic surface: 63.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00923726
CHEMDIV-ZINC04035433