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


ENAMINE-ZINC05559738

 MMsINC code: MMs01622844
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1ccccc1C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-3-24-19-7-5-4-6-18(19)20(23)22-14(2)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-,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)=87.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.95353  SlogP: 4.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911585  Sterimol/B1: 2.02737  Sterimol/B2: 3.54993  Sterimol/B3: 4.68207
  Sterimol/B4: 8.11483  Sterimol/L: 15.9036 
 
 Surface and Volume Properties
  Accessible surface: 582.997  Positive charged surface: 421.075  Negative charged surface: 161.922  Volume: 339
  Hydrophobic surface: 517.746  Hydrophilic surface: 65.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.