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


CHEMDIV-ZINC04757375

 MMsINC code: MMs00947267
Type: Neutral
Formula: C21H32N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCN(CC)CC)CC
InChI:   InChI=1/C21H32N4OS/c1-4-16-7-8-18-19(15-16)27-21(23-18)25-12-9-17(10-13-25)20(26)22-11-14-24(5-2)6-3/h7-8,15,17H,4-6,9-14H2,1-3H3,(H,22,26)

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)=84.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.58 g/mol  logS: -4.62202  SlogP: 3.53307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340435  Sterimol/B1: 3.21512  Sterimol/B2: 3.29348  Sterimol/B3: 4.83494
  Sterimol/B4: 4.99564  Sterimol/L: 23.2787 
 
 Surface and Volume Properties
  Accessible surface: 721.877  Positive charged surface: 522.024  Negative charged surface: 199.853  Volume: 396.125
  Hydrophobic surface: 582.112  Hydrophilic surface: 139.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00947268
CHEMDIV-ZINC04757375