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


ENAMINE-ZINC03580029

 MMsINC code: MMs01517114
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C22H26N2O3/c1-14-7-2-4-10-17(14)24-20(25)13-27-22(26)21-15-8-3-5-11-18(15)23-19-12-6-9-16(19)21/h3,5,8,11,14,17H,2,4,6-7,9-10,12-13H2,1H3,(H,24,25)/t14-,17+/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)=82.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.77422  SlogP: 3.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454898  Sterimol/B1: 3.5391  Sterimol/B2: 3.70357  Sterimol/B3: 4.10668
  Sterimol/B4: 8.28885  Sterimol/L: 16.7222 
 
 Surface and Volume Properties
  Accessible surface: 655.222  Positive charged surface: 436.557  Negative charged surface: 213.452  Volume: 362.625
  Hydrophobic surface: 552.461  Hydrophilic surface: 102.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.