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


ENAMINE-ZINC05443848

 MMsINC code: MMs01613481
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C)c1ccccc1CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-14(21-11-15-7-16(12-21)9-17(8-15)13-21)22-20(23)10-18-5-3-4-6-19(18)24-2/h3-6,14-17H,7-13H2,1-2H3,(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)=84.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.68779  SlogP: 3.95877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880026  Sterimol/B1: 1.99444  Sterimol/B2: 2.81165  Sterimol/B3: 4.96209
  Sterimol/B4: 7.67859  Sterimol/L: 16.395 
 
 Surface and Volume Properties
  Accessible surface: 588.669  Positive charged surface: 445.544  Negative charged surface: 143.125  Volume: 337.625
  Hydrophobic surface: 544.394  Hydrophilic surface: 44.275
 
 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.