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


ASINEX-ZINC02294634

 MMsINC code: MMs00268006
Type: Neutral
Formula: C20H21N3O3
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1nc(ccc1)C)cccc2
InChI:   InChI=1/C20H21N3O3/c1-3-4-12-23-15-10-6-5-9-14(15)18(24)17(20(23)26)19(25)22-16-11-7-8-13(2)21-16/h5-11,24H,3-4,12H2,1-2H3,(H,21,22,25)

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)=78.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.20001  SlogP: 3.44452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404613  Sterimol/B1: 2.12763  Sterimol/B2: 2.4896  Sterimol/B3: 3.99158
  Sterimol/B4: 9.50507  Sterimol/L: 17.7391 
 
 Surface and Volume Properties
  Accessible surface: 625.251  Positive charged surface: 387.899  Negative charged surface: 237.352  Volume: 338.375
  Hydrophobic surface: 486.399  Hydrophilic surface: 138.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.