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


ASINEX-ZINC03997924

 MMsINC code: MMs00295259
Type: Neutral
Formula: C21H27NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C21H27NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h4-13,16,19-20,22-23H,3,14-15H2,1-2H3/t16-,19-,20-,21+/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)=150.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.48909  SlogP: 4.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265712  Sterimol/B1: 2.11814  Sterimol/B2: 2.68831  Sterimol/B3: 5.23892
  Sterimol/B4: 10.0703  Sterimol/L: 13.1234 
 
 Surface and Volume Properties
  Accessible surface: 553.427  Positive charged surface: 359.338  Negative charged surface: 194.089  Volume: 327.875
  Hydrophobic surface: 486.316  Hydrophilic surface: 67.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00295260
ASINEX-ZINC03997924