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


ENAMINE-ZINC04506353

 MMsINC code: MMs01544040
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2cc(N(C)C)ccc2)C)cc1
InChI:   InChI=1/C22H27N3O4/c1-16(29-22(27)17-5-4-6-20(15-17)24(2)3)21(26)23-18-7-9-19(10-8-18)25-11-13-28-14-12-25/h4-10,15-16H,11-14H2,1-3H3,(H,23,26)/t16-/m1/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)=188.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.23655  SlogP: 2.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381655  Sterimol/B1: 2.25577  Sterimol/B2: 2.33394  Sterimol/B3: 5.80771
  Sterimol/B4: 7.18538  Sterimol/L: 22.3715 
 
 Surface and Volume Properties
  Accessible surface: 711.486  Positive charged surface: 520.315  Negative charged surface: 191.171  Volume: 390.5
  Hydrophobic surface: 597.724  Hydrophilic surface: 113.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.