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


CHEMDIV-ZINC05145010

 MMsINC code: MMs00991870
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H29N3OS/c1-15-10-12-24(13-11-15)21-23-18-9-8-16(14-19(18)26-21)20(25)22-17-6-4-2-3-5-7-17/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,22,25)

Download   format file 
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)=96.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -6.001  SlogP: 4.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01895  Sterimol/B1: 3.08818  Sterimol/B2: 3.54755  Sterimol/B3: 4.00587
  Sterimol/B4: 4.00726  Sterimol/L: 21.6459 
 
 Surface and Volume Properties
  Accessible surface: 653.44  Positive charged surface: 461.016  Negative charged surface: 192.423  Volume: 369.25
  Hydrophobic surface: 565.781  Hydrophilic surface: 87.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.