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


AURORAFEINCHEMIE-ZINC05482706

 MMsINC code: MMs00475712
Type: Neutral
Formula: C19H19N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(CC=C)C3=O)CCC1
InChI:   InChI=1/C19H19N3O3/c1-2-9-21-16(23)14-13-8-5-10-22(13)19(15(14)17(21)24)11-6-3-4-7-12(11)20-18(19)25/h2-4,6-7,13-15H,1,5,8-10H2,(H,20,25)/t13-,14-,15+,19+/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)=79.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -2.9204  SlogP: 1.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160995  Sterimol/B1: 2.51532  Sterimol/B2: 3.36503  Sterimol/B3: 5.22942
  Sterimol/B4: 7.47394  Sterimol/L: 13.4951 
 
 Surface and Volume Properties
  Accessible surface: 534.109  Positive charged surface: 329.115  Negative charged surface: 204.994  Volume: 308
  Hydrophobic surface: 370.127  Hydrophilic surface: 163.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.