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


ENAMINE-ZINC03422474

 MMsINC code: MMs01432685
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C)C
InChI:   InChI=1/C20H25N3O4/c1-13-10-22(11-14(2)27-13)18(24)12-26-20(25)19-15(3)21-23(16(19)4)17-8-6-5-7-9-17/h5-9,13-14H,10-12H2,1-4H3/t13-,14-/m0/s1

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)=115.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.55978  SlogP: 2.28174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688975  Sterimol/B1: 2.33842  Sterimol/B2: 3.41407  Sterimol/B3: 4.53255
  Sterimol/B4: 7.22683  Sterimol/L: 19.811 
 
 Surface and Volume Properties
  Accessible surface: 668.809  Positive charged surface: 415.971  Negative charged surface: 252.838  Volume: 361.875
  Hydrophobic surface: 530.538  Hydrophilic surface: 138.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.