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


CHEMDIV-ZINC02941418

 MMsINC code: MMs00895623
Type: Neutral
Formula: C26H31N3OS
SMILES:   S(c1ccc(cc1)CC)c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCCC1C
InChI:   InChI=1/C26H31N3OS/c1-3-20-11-13-21(14-12-20)31-25-18-23(22-9-4-5-10-24(22)28-25)26(30)27-15-17-29-16-7-6-8-19(29)2/h4-5,9-14,18-19H,3,6-8,15-17H2,1-2H3,(H,27,30)/t19-/m1/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)=86.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.62 g/mol  logS: -7.24446  SlogP: 5.55257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316597  Sterimol/B1: 2.34051  Sterimol/B2: 3.28672  Sterimol/B3: 4.35061
  Sterimol/B4: 9.49333  Sterimol/L: 22.9915 
 
 Surface and Volume Properties
  Accessible surface: 772.404  Positive charged surface: 510.371  Negative charged surface: 256.351  Volume: 439
  Hydrophobic surface: 646.326  Hydrophilic surface: 126.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00895624
CHEMDIV-ZINC02941418