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


ENAMINE-ZINC03580193

 MMsINC code: MMs01517172
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(CC(=O)NC1CCCCC1C)C1=Nc2c(cccc2)C(=O)N1CCCC
InChI:   InChI=1/C21H29N3O2S/c1-3-4-13-24-20(26)16-10-6-8-12-18(16)23-21(24)27-14-19(25)22-17-11-7-5-9-15(17)2/h6,8,10,12,15,17H,3-5,7,9,11,13-14H2,1-2H3,(H,22,25)/t15-,17+/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)=38.0443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -6.02298  SlogP: 4.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757718  Sterimol/B1: 2.5015  Sterimol/B2: 3.34763  Sterimol/B3: 5.39747
  Sterimol/B4: 11.7989  Sterimol/L: 15.8344 
 
 Surface and Volume Properties
  Accessible surface: 689.82  Positive charged surface: 473.928  Negative charged surface: 215.892  Volume: 384.75
  Hydrophobic surface: 560.672  Hydrophilic surface: 129.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.