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


ENAMINE-ZINC05827861

 MMsINC code: MMs01641774
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN(CC)c2c3c(ccc2)cccc3)cc1OC
InChI:   InChI=1/C23H23N3O3/c1-4-26(19-11-7-9-15-8-5-6-10-16(15)19)14-22-24-18-13-21(29-3)20(28-2)12-17(18)23(27)25-22/h5-13H,4,14H2,1-3H3,(H,24,25,27)

Download   format file 
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)=167.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -6.21905  SlogP: 4.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095992  Sterimol/B1: 2.49349  Sterimol/B2: 4.7162  Sterimol/B3: 6.27577
  Sterimol/B4: 6.43554  Sterimol/L: 18.1486 
 
 Surface and Volume Properties
  Accessible surface: 656.245  Positive charged surface: 455.9  Negative charged surface: 193.302  Volume: 375.75
  Hydrophobic surface: 535.606  Hydrophilic surface: 120.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.