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


ENAMINE-ZINC05073889

 MMsINC code: MMs01584032
Type: Neutral
Formula: C24H35NO2
SMILES:   O(CCC12CC3CC(C1)CC(C2)C3)CC(O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C24H35NO2/c26-23(16-25-7-5-21-3-1-2-4-22(21)15-25)17-27-8-6-24-12-18-9-19(13-24)11-20(10-18)14-24/h1-4,18-20,23,26H,5-17H2/t18-,19+,20-,23-,24+/m0/s1

Download   format file 
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)=103.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -6.24014  SlogP: 4.29507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361918  Sterimol/B1: 3.27697  Sterimol/B2: 3.60507  Sterimol/B3: 4.44002
  Sterimol/B4: 4.54128  Sterimol/L: 21.1307 
 
 Surface and Volume Properties
  Accessible surface: 676.47  Positive charged surface: 524.223  Negative charged surface: 152.247  Volume: 387.125
  Hydrophobic surface: 624.218  Hydrophilic surface: 52.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01584033
ENAMINE-ZINC05073889