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


ASINEX-ZINC00909718

 MMsINC code: MMs00216234
Type: Neutral
Formula: C20H21N3O3
SMILES:   Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C20H21N3O3/c1-11-4-9-16(12(2)10-11)22-19(25)17-13(3)21-20(26)23-18(17)14-5-7-15(24)8-6-14/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m0/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)=53.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.37826  SlogP: 3.37114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152658  Sterimol/B1: 3.63575  Sterimol/B2: 4.74905  Sterimol/B3: 5.40082
  Sterimol/B4: 7.06419  Sterimol/L: 15.4611 
 
 Surface and Volume Properties
  Accessible surface: 575.621  Positive charged surface: 349.308  Negative charged surface: 226.313  Volume: 335.5
  Hydrophobic surface: 411.365  Hydrophilic surface: 164.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.