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


CHEMDIV-ZINC04907998

 MMsINC code: MMs00963564
Type: Neutral
Formula: C24H32N4OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCCCN1CCN(CC1)C)Cc1ccccc1
InChI:   InChI=1/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29)

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)=167.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.613 g/mol  logS: -4.54295  SlogP: 3.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207294  Sterimol/B1: 3.18803  Sterimol/B2: 3.71355  Sterimol/B3: 5.24151
  Sterimol/B4: 5.32647  Sterimol/L: 23.6188 
 
 Surface and Volume Properties
  Accessible surface: 754.132  Positive charged surface: 555.621  Negative charged surface: 198.511  Volume: 427
  Hydrophobic surface: 656.754  Hydrophilic surface: 97.378
 
 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


MMs00963565
CHEMDIV-ZINC04907998