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


CHEMSTAR-ZINC04176881

 MMsINC code: MMs01110054
Type: Neutral
Formula: C21H25NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CC=C
InChI:   InChI=1/C21H25NO/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/h3-13,16,19-20,22-23H,1,14-15H2,2H3/t16-,19+,20-,21-/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)=95.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.13649  SlogP: 4.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175794  Sterimol/B1: 2.1002  Sterimol/B2: 5.327  Sterimol/B3: 5.95679
  Sterimol/B4: 6.97545  Sterimol/L: 14.0253 
 
 Surface and Volume Properties
  Accessible surface: 566.246  Positive charged surface: 326.127  Negative charged surface: 240.12  Volume: 325.75
  Hydrophobic surface: 471.786  Hydrophilic surface: 94.46
 
 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


MMs01110055
CHEMSTAR-ZINC04176881