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


OTAVA-ZINC01772938

 MMsINC code: MMs02561792
Type: Neutral
Formula: C23H28N2O3
SMILES:   Oc1c2cc(ccc2nc(-c2ccccc2)c1CN(CCOC)CCOC)C
InChI:   InChI=1/C23H28N2O3/c1-17-9-10-21-19(15-17)23(26)20(16-25(11-13-27-2)12-14-28-3)22(24-21)18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,24,26)

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)=140.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.6373  SlogP: 4.27702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249579  Sterimol/B1: 4.77611  Sterimol/B2: 4.92639  Sterimol/B3: 5.4089
  Sterimol/B4: 8.16757  Sterimol/L: 15.0875 
 
 Surface and Volume Properties
  Accessible surface: 662.194  Positive charged surface: 490.394  Negative charged surface: 163.642  Volume: 386.75
  Hydrophobic surface: 622.034  Hydrophilic surface: 40.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02561793
OTAVA-ZINC01772938