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


IBS-ZINC02210508

 MMsINC code: MMs01803899
Type: Neutral
Formula: C20H21N3O3
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)-c1cccc(OC)c1O
InChI:   InChI=1/C20H21N3O3/c1-25-17-10-4-8-15(18(17)24)20-22-16-9-3-2-7-14(16)19(23-20)21-12-13-6-5-11-26-13/h2-4,7-10,13,24H,5-6,11-12H2,1H3,(H,21,22,23)/t13-/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)=99.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.31125  SlogP: 3.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201535  Sterimol/B1: 3.18242  Sterimol/B2: 3.2541  Sterimol/B3: 3.52344
  Sterimol/B4: 9.43244  Sterimol/L: 17.6484 
 
 Surface and Volume Properties
  Accessible surface: 626.299  Positive charged surface: 442.414  Negative charged surface: 172.52  Volume: 335.875
  Hydrophobic surface: 533.691  Hydrophilic surface: 92.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.