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


ENAMINE-ZINC04942353

 MMsINC code: MMs01567936
Type: Neutral
Formula: C21H23N3O
SMILES:   O1C(CN(CC1C)c1nc(c2cc(ccc2n1)C)-c1ccccc1)C
InChI:   InChI=1/C21H23N3O/c1-14-9-10-19-18(11-14)20(17-7-5-4-6-8-17)23-21(22-19)24-12-15(2)25-16(3)13-24/h4-11,15-16H,12-13H2,1-3H3/t15-,16+

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)=120.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -6.47857  SlogP: 4.21882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507416  Sterimol/B1: 2.93367  Sterimol/B2: 3.14665  Sterimol/B3: 3.93774
  Sterimol/B4: 9.08264  Sterimol/L: 14.7795 
 
 Surface and Volume Properties
  Accessible surface: 615.957  Positive charged surface: 400.725  Negative charged surface: 208.273  Volume: 338.125
  Hydrophobic surface: 528.017  Hydrophilic surface: 87.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.