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


ENAMINE-ZINC06852398

 MMsINC code: MMs01706876
Type: Neutral
Formula: C22H21N3O5
SMILES:   o1nc(cc1C(OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)=O)C
InChI:   InChI=1/C22H21N3O5/c1-14-12-19(30-25-14)22(28)29-13-20(26)24-18-11-7-6-10-17(18)21(27)23-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,23,27)(H,24,26)/t15-/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)=104.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -5.11694  SlogP: 3.36502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210008  Sterimol/B1: 3.37756  Sterimol/B2: 3.46112  Sterimol/B3: 3.57557
  Sterimol/B4: 7.76045  Sterimol/L: 23.0637 
 
 Surface and Volume Properties
  Accessible surface: 708.53  Positive charged surface: 400.185  Negative charged surface: 308.346  Volume: 378.5
  Hydrophobic surface: 559.892  Hydrophilic surface: 148.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.