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


PUBCHEM-ZINC03872827

 MMsINC code: MMs03081510
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1NC2=C(C=C1)C/1(N)CC(CC(C2)\C\1=C/C)C
InChI:   InChI=1/C15H20N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,9-10H,6-8,16H2,1-2H3,(H,17,18)/b11-3+/t9-,10-,15+/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)=59.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.89637  SlogP: 2.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462343  Sterimol/B1: 2.86912  Sterimol/B2: 3.37837  Sterimol/B3: 4.80995
  Sterimol/B4: 5.82968  Sterimol/L: 11.8924 
 
 Surface and Volume Properties
  Accessible surface: 433.929  Positive charged surface: 291.575  Negative charged surface: 142.353  Volume: 246.75
  Hydrophobic surface: 297.885  Hydrophilic surface: 136.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.