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


ASINEX-ZINC00874825

 MMsINC code: MMs00203255
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(Nc1ccc(cc1)C)N(Cc1cc2c(nc1O)cc(cc2C)C)CC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-16-6-8-20(9-7-16)26-25(31)28(15-21-5-4-10-30-21)14-19-13-22-18(3)11-17(2)12-23(22)27-24(19)29/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,26,31)(H,27,29)/t21-/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)=139.942 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: 0.117635  Sterimol/B1: 2.07176  Sterimol/B2: 3.88444  Sterimol/B3: 4.38026
  Sterimol/B4: 13.1739  Sterimol/L: 16.2347 
 
 Surface and Volume Properties
  Accessible surface: 729.331  Positive charged surface: 480.446  Negative charged surface: 243.636  Volume: 429.375
  Hydrophobic surface: 619.549  Hydrophilic surface: 109.782
 
 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.