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


PUBCHEM-ZINC06896452

 MMsINC code: MMs03894025
Type: Neutral
Formula: C18H19N3O2
SMILES:   OC(=O)c1cc2c([nH]c(-c3ccncc3)c2CCCCN)cc1
InChI:   InChI=1/C18H19N3O2/c19-8-2-1-3-14-15-11-13(18(22)23)4-5-16(15)21-17(14)12-6-9-20-10-7-12/h4-7,9-11,21H,1-3,8,19H2,(H,22,23)

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)=46.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -2.91115  SlogP: 3.20947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949139  Sterimol/B1: 2.91174  Sterimol/B2: 3.96875  Sterimol/B3: 4.89606
  Sterimol/B4: 7.11322  Sterimol/L: 13.9857 
 
 Surface and Volume Properties
  Accessible surface: 565.839  Positive charged surface: 395.838  Negative charged surface: 165.279  Volume: 303.25
  Hydrophobic surface: 365.241  Hydrophilic surface: 200.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.