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


PUBCHEM-ZINC05161065

 MMsINC code: MMs03216532
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCN(C)C)c1c2nc3cc(ccc3cc2ccc1)C
InChI:   InChI=1/C19H21N3O/c1-13-7-8-14-12-15-5-4-6-16(18(15)21-17(14)11-13)19(23)20-9-10-22(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)

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)=92.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.33804  SlogP: 2.98782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157831  Sterimol/B1: 2.09224  Sterimol/B2: 2.86119  Sterimol/B3: 3.37568
  Sterimol/B4: 9.60268  Sterimol/L: 17.6782 
 
 Surface and Volume Properties
  Accessible surface: 593.95  Positive charged surface: 411.284  Negative charged surface: 171.481  Volume: 311
  Hydrophobic surface: 533.834  Hydrophilic surface: 60.116
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03216533
PUBCHEM-ZINC05161065