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


ASINEX-ZINC02317251

 MMsINC code: MMs00268809
Type: Neutral
Formula: C21H25NO
SMILES:   O(C(C#CCN(CC)CC)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H25NO/c1-4-22(5-2)18-12-17-21(23-3,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,4-5,18H2,1-3H3

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)=93.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.74953  SlogP: 4.23331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218393  Sterimol/B1: 4.21727  Sterimol/B2: 4.5703  Sterimol/B3: 5.43158
  Sterimol/B4: 6.61046  Sterimol/L: 14.6995 
 
 Surface and Volume Properties
  Accessible surface: 593.742  Positive charged surface: 406.569  Negative charged surface: 187.173  Volume: 336.375
  Hydrophobic surface: 536.052  Hydrophilic surface: 57.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00268810
ASINEX-ZINC02317251