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


PUBCHEM-ZINC00329805

 MMsINC code: MMs02656270
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NCc1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C19H22N4O2/c1-14-10-21-17(12-20-14)19(25)23-9-5-8-16(13-23)18(24)22-11-15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,11,13H2,1H3,(H,22,24)/t16-/m1/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)=100.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -1.62438  SlogP: 2.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443927  Sterimol/B1: 3.18096  Sterimol/B2: 3.34552  Sterimol/B3: 3.93354
  Sterimol/B4: 6.65326  Sterimol/L: 18.2232 
 
 Surface and Volume Properties
  Accessible surface: 621.871  Positive charged surface: 436.639  Negative charged surface: 185.233  Volume: 332.375
  Hydrophobic surface: 524  Hydrophilic surface: 97.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.