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


AURORAFEINCHEMIE-ZINC02857923

 MMsINC code: MMs00455492
Type: Neutral
Formula: C20H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCc1ccccc1)C1CCCCC1
InChI:   InChI=1/C20H30N2O2/c1-15(2)18(22-19(23)17-11-7-4-8-12-17)20(24)21-14-13-16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3,(H,21,24)(H,22,23)/t18-/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)=57.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.35032  SlogP: 3.06637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610549  Sterimol/B1: 2.55172  Sterimol/B2: 2.90423  Sterimol/B3: 4.90759
  Sterimol/B4: 7.12782  Sterimol/L: 19.5292 
 
 Surface and Volume Properties
  Accessible surface: 633.79  Positive charged surface: 438.031  Negative charged surface: 195.76  Volume: 350.875
  Hydrophobic surface: 535.614  Hydrophilic surface: 98.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.