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


ASINEX-ZINC00884927

 MMsINC code: MMs00207627
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cc2cc(C)c(cc2nc1O)C)CC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-16-6-4-7-21(10-16)26-25(31)28(15-22-8-5-9-30-22)14-20-13-19-11-17(2)18(3)12-23(19)27-24(20)29/h4,6-7,10-13,22H,5,8-9,14-15H2,1-3H3,(H,26,31)(H,27,29)/t22-/m0/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)=142.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -7.19831  SlogP: 5.51006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106433  Sterimol/B1: 2.18658  Sterimol/B2: 2.47472  Sterimol/B3: 6.06843
  Sterimol/B4: 11.6923  Sterimol/L: 16.7596 
 
 Surface and Volume Properties
  Accessible surface: 736.27  Positive charged surface: 480.02  Negative charged surface: 250.282  Volume: 429.375
  Hydrophobic surface: 621.75  Hydrophilic surface: 114.52
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.