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


PUBCHEM-ZINC06257106

 MMsINC code: MMs03642704
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1ncccc1C)c1cccnc1
InChI:   InChI=1/C17H19N3O2/c1-12-5-2-9-19-15(12)16(13-6-3-8-18-11-13)20-10-4-7-14(20)17(21)22/h2-3,5-6,8-9,11,14,16H,4,7,10H2,1H3,(H,21,22)/t14-,16+/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)=117.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -1.36956  SlogP: 2.51892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36757  Sterimol/B1: 2.03033  Sterimol/B2: 5.39251  Sterimol/B3: 6.33501
  Sterimol/B4: 6.52924  Sterimol/L: 11.787 
 
 Surface and Volume Properties
  Accessible surface: 496.248  Positive charged surface: 358.469  Negative charged surface: 137.779  Volume: 287.75
  Hydrophobic surface: 422.376  Hydrophilic surface: 73.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.