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


NIH-ZINC04001690

 MMsINC code: MMs02526522
Type: Neutral
Formula: C25H36N4O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCCN(CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C25H36N4O3S/c1-4-28(5-2)18-15-26-25(30)21-11-14-24(29-16-7-6-8-17-29)23(19-21)27-33(31,32)22-12-9-20(3)10-13-22/h9-14,19,27H,4-8,15-18H2,1-3H3,(H,26,30)

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)=123.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.654 g/mol  logS: -4.90064  SlogP: 3.85772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106767  Sterimol/B1: 3.90973  Sterimol/B2: 6.08516  Sterimol/B3: 6.08912
  Sterimol/B4: 7.99849  Sterimol/L: 18.6428 
 
 Surface and Volume Properties
  Accessible surface: 788.42  Positive charged surface: 535.052  Negative charged surface: 253.367  Volume: 467.125
  Hydrophobic surface: 623.831  Hydrophilic surface: 164.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02526523
NIH-ZINC04001690