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


PUBCHEM-ZINC06267520

 MMsINC code: MMs03648571
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1cccnc1)c1ncc(cc1)C
InChI:   InChI=1/C17H19N3O2/c1-12-6-7-14(19-10-12)16(13-4-2-8-18-11-13)20-9-3-5-15(20)17(21)22/h2,4,6-8,10-11,15-16H,3,5,9H2,1H3,(H,21,22)/t15-,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)=110.48 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: 0.199257  Sterimol/B1: 3.11222  Sterimol/B2: 4.49404  Sterimol/B3: 5.79468
  Sterimol/B4: 6.12748  Sterimol/L: 12.6071 
 
 Surface and Volume Properties
  Accessible surface: 513.029  Positive charged surface: 373.331  Negative charged surface: 139.698  Volume: 289.25
  Hydrophobic surface: 435.477  Hydrophilic surface: 77.552
 
 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.