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


AURORAFEINCHEMIE-ZINC06617900

 MMsINC code: MMs00477139
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H32N2O3/c1-4-26-18-14-10-9-13-17(18)20(24)23-19(15(2)3)21(25)22-16-11-7-5-6-8-12-16/h9-10,13-16,19H,4-8,11-12H2,1-3H3,(H,22,25)(H,23,24)/t19-/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)=94.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -4.79828  SlogP: 3.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900358  Sterimol/B1: 2.35032  Sterimol/B2: 3.07287  Sterimol/B3: 6.94163
  Sterimol/B4: 7.39156  Sterimol/L: 18.2686 
 
 Surface and Volume Properties
  Accessible surface: 669.555  Positive charged surface: 476.462  Negative charged surface: 193.093  Volume: 373.125
  Hydrophobic surface: 563.634  Hydrophilic surface: 105.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.