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


ASINEX-ZINC05000180

 MMsINC code: MMs00429182
Type: Neutral
Formula: C21H25N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NCCc1cc(ccc1)C
InChI:   InChI=1/C21H25N3O3/c1-15-6-5-7-16(12-15)10-11-22-20(26)19-13-18(25)14-24(19)21(27)23-17-8-3-2-4-9-17/h2-9,12,18-19,25H,10-11,13-14H2,1H3,(H,22,26)(H,23,27)/t18-,19+/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)=81.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.94613  SlogP: 2.32099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660439  Sterimol/B1: 2.23637  Sterimol/B2: 5.33183  Sterimol/B3: 6.12352
  Sterimol/B4: 6.80182  Sterimol/L: 18.0668 
 
 Surface and Volume Properties
  Accessible surface: 684.34  Positive charged surface: 443.263  Negative charged surface: 241.077  Volume: 365
  Hydrophobic surface: 569.978  Hydrophilic surface: 114.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.