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


PUBCHEM-ZINC00431801

 MMsINC code: MMs02682856
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1ccc(cc1)CCC(Nc1cc2c(n[nH]c2)cc1)C
InChI:   InChI=1/C17H19N3O/c1-12(2-3-13-4-7-16(21)8-5-13)19-15-6-9-17-14(10-15)11-18-20-17/h4-12,19,21H,2-3H2,1H3,(H,18,20)/t12-/m0/s1

Download   format file 
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)=79.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.46046  SlogP: 3.70167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647045  Sterimol/B1: 2.36301  Sterimol/B2: 2.50816  Sterimol/B3: 4.6289
  Sterimol/B4: 7.06966  Sterimol/L: 17.4225 
 
 Surface and Volume Properties
  Accessible surface: 542.912  Positive charged surface: 331.225  Negative charged surface: 206.065  Volume: 284.25
  Hydrophobic surface: 362.989  Hydrophilic surface: 179.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.