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


CHEMBLOCK-ZINC02943927

 MMsINC code: MMs00534602
Type: Neutral
Formula: C20H31NO2
SMILES:   O(CCNC(=O)CCC1CCCC1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C20H31NO2/c1-15(2)18-10-8-16(3)14-19(18)23-13-12-21-20(22)11-9-17-6-4-5-7-17/h8,10,14-15,17H,4-7,9,11-13H2,1-3H3,(H,21,22)

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)=57.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.473 g/mol  logS: -5.95585  SlogP: 4.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682903  Sterimol/B1: 2.28585  Sterimol/B2: 2.70825  Sterimol/B3: 5.23325
  Sterimol/B4: 7.98475  Sterimol/L: 18.1669 
 
 Surface and Volume Properties
  Accessible surface: 661.848  Positive charged surface: 491.531  Negative charged surface: 170.316  Volume: 348.125
  Hydrophobic surface: 579.994  Hydrophilic surface: 81.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.