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


ASINEX-ZINC04426724

 MMsINC code: MMs00335290
Type: Neutral
Formula: C23H29NO
SMILES:   OC1(CC(NC(C1CC)c1ccccc1)c1ccccc1)CC(C)=C
InChI:   InChI=1/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/t20-,21+,22+,23-/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)=125.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.98211  SlogP: 5.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17983  Sterimol/B1: 2.50932  Sterimol/B2: 4.97869  Sterimol/B3: 5.31456
  Sterimol/B4: 7.73297  Sterimol/L: 13.8684 
 
 Surface and Volume Properties
  Accessible surface: 597.902  Positive charged surface: 358.636  Negative charged surface: 239.266  Volume: 359.625
  Hydrophobic surface: 524.22  Hydrophilic surface: 73.682
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00335291
ASINEX-ZINC04426724