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


IBS-ZINC02108476

 MMsINC code: MMs01786999
Type: Neutral
Formula: C21H21N3O4
SMILES:   o1cccc1CNc1nc2CC(CC(=O)c2cn1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H21N3O4/c1-26-19-6-5-13(10-20(19)27-2)14-8-17-16(18(25)9-14)12-23-21(24-17)22-11-15-4-3-7-28-15/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,22,23,24)/t14-/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)=69.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.53372  SlogP: 3.87797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913284  Sterimol/B1: 2.25779  Sterimol/B2: 2.39574  Sterimol/B3: 6.7501
  Sterimol/B4: 8.13361  Sterimol/L: 19.6963 
 
 Surface and Volume Properties
  Accessible surface: 674.137  Positive charged surface: 475.014  Negative charged surface: 199.123  Volume: 354.625
  Hydrophobic surface: 546.799  Hydrophilic surface: 127.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.