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


CHEMDIV-ZINC05034071

 MMsINC code: MMs00981098
Type: Neutral
Formula: C23H29FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN1C(CCCC1C)C)-c1ccccc1F)C
InChI:   InChI=1/C23H29FN4OS/c1-15-8-6-9-16(2)28(15)13-7-12-25-22(29)20-14-18-21(26-27(3)23(18)30-20)17-10-4-5-11-19(17)24/h4-5,10-11,14-16H,6-9,12-13H2,1-3H3,(H,25,29)/t15-,16-/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)=97.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.4773  SlogP: 5.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301112  Sterimol/B1: 2.31811  Sterimol/B2: 3.43149  Sterimol/B3: 6.24993
  Sterimol/B4: 7.91774  Sterimol/L: 21.7473 
 
 Surface and Volume Properties
  Accessible surface: 731.281  Positive charged surface: 468.891  Negative charged surface: 257.114  Volume: 411.125
  Hydrophobic surface: 631.018  Hydrophilic surface: 100.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00981099
CHEMDIV-ZINC05034071