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


ENAMINE-ZINC06654405

 MMsINC code: MMs01694309
Type: Tautomer
Formula: C22H28N2O3
SMILES:   O1CCN(CC1)C1(CCCCC1)CNC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C22H28N2O3/c25-20-15-18-7-3-2-6-17(18)14-19(20)21(26)23-16-22(8-4-1-5-9-22)24-10-12-27-13-11-24/h2-3,6-7,14-15,25H,1,4-5,8-13,16H2,(H,23,26)

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)=120.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.70745  SlogP: 3.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163712  Sterimol/B1: 2.82518  Sterimol/B2: 4.18376  Sterimol/B3: 6.20258
  Sterimol/B4: 6.33411  Sterimol/L: 15.8138 
 
 Surface and Volume Properties
  Accessible surface: 623.178  Positive charged surface: 431.728  Negative charged surface: 179.239  Volume: 362.5
  Hydrophobic surface: 540.965  Hydrophilic surface: 82.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01694308
ENAMINE-ZINC06654405