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


PUBCHEM-ZINC03872826

 MMsINC code: MMs03081509
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)=83.8927 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: 0.453596  Sterimol/B1: 3.01273  Sterimol/B2: 3.87104  Sterimol/B3: 4.36903
  Sterimol/B4: 5.98537  Sterimol/L: 11.8873 
 
 Surface and Volume Properties
  Accessible surface: 431.704  Positive charged surface: 294.864  Negative charged surface: 136.84  Volume: 244.75
  Hydrophobic surface: 303.813  Hydrophilic surface: 127.891
 
 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.