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


PUBCHEM-ZINC03704568

 MMsINC code: MMs03050645
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCC)C(CC)C
InChI:   InChI=1/C15H20N2O2/c1-4-10(3)11-6-7-14(18-5-2)12(8-11)13-9-15(16)19-17-13/h6-10H,4-5,16H2,1-3H3/t10-/m1/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)=71.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.85572  SlogP: 3.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639922  Sterimol/B1: 2.41959  Sterimol/B2: 4.82347  Sterimol/B3: 6.12554
  Sterimol/B4: 6.12667  Sterimol/L: 13.2691 
 
 Surface and Volume Properties
  Accessible surface: 522.492  Positive charged surface: 362.77  Negative charged surface: 159.722  Volume: 265.125
  Hydrophobic surface: 350.252  Hydrophilic surface: 172.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.