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


FDA-ZINC00538186

 MMsINC code: MMs01725167
Type: Neutral
Formula: C24H30N2O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)CCO)cc(cc2)C(=O)C
InChI:   InChI=1/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3

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)=105.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -4.78007  SlogP: 4.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841627  Sterimol/B1: 2.43467  Sterimol/B2: 3.18845  Sterimol/B3: 4.79607
  Sterimol/B4: 12.3854  Sterimol/L: 17.5785 
 
 Surface and Volume Properties
  Accessible surface: 696.733  Positive charged surface: 469.747  Negative charged surface: 226.986  Volume: 410.375
  Hydrophobic surface: 560.56  Hydrophilic surface: 136.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01725168
FDA-ZINC00538186