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


PUBCHEM-ZINC03640677

 MMsINC code: MMs03031168
Type: Neutral
Formula: C19H23N3O
SMILES:   O(CCN(C)C)c1nn(c2c1cccc2)CCc1ccccc1
InChI:   InChI=1/C19H23N3O/c1-21(2)14-15-23-19-17-10-6-7-11-18(17)22(20-19)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3

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)=70.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.65051  SlogP: 3.48577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343518  Sterimol/B1: 2.27453  Sterimol/B2: 3.53665  Sterimol/B3: 4.66292
  Sterimol/B4: 8.5675  Sterimol/L: 17.8188 
 
 Surface and Volume Properties
  Accessible surface: 627.502  Positive charged surface: 440.457  Negative charged surface: 180.78  Volume: 328.125
  Hydrophobic surface: 604.138  Hydrophilic surface: 23.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031169
PUBCHEM-ZINC03640677