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


ENAMINE-ZINC06079300

 MMsINC code: MMs01653082
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(CC(=O)NCCCC)c1nnc(n1CC1OCCC1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H27N5O2S/c1-2-3-10-22-19(27)14-29-21-25-24-20(26(21)13-15-7-6-11-28-15)17-12-23-18-9-5-4-8-16(17)18/h4-5,8-9,12,15,23H,2-3,6-7,10-11,13-14H2,1H3,(H,22,27)/t15-/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)=57.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -6.38788  SlogP: 3.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048103  Sterimol/B1: 3.77059  Sterimol/B2: 4.09511  Sterimol/B3: 4.53186
  Sterimol/B4: 7.91579  Sterimol/L: 21.7803 
 
 Surface and Volume Properties
  Accessible surface: 737.244  Positive charged surface: 506.779  Negative charged surface: 226.829  Volume: 398.75
  Hydrophobic surface: 555.394  Hydrophilic surface: 181.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.