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


OTAVA-ZINC01766157

 MMsINC code: MMs02561373
Type: Neutral
Formula: C21H26N2O
SMILES:   Oc1c2c(nc(C)c1CN(CCCC)CC)c1c(cc2)cccc1
InChI:   InChI=1/C21H26N2O/c1-4-6-13-23(5-2)14-19-15(3)22-20-17-10-8-7-9-16(17)11-12-18(20)21(19)24/h7-12H,4-6,13-14H2,1-3H3,(H,22,24)

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)=85.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -5.0456  SlogP: 5.29042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13542  Sterimol/B1: 2.32763  Sterimol/B2: 2.56203  Sterimol/B3: 6.05517
  Sterimol/B4: 8.83646  Sterimol/L: 15.1819 
 
 Surface and Volume Properties
  Accessible surface: 594.841  Positive charged surface: 393.317  Negative charged surface: 186.962  Volume: 341.375
  Hydrophobic surface: 509.872  Hydrophilic surface: 84.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02561374
OTAVA-ZINC01766157