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


PUBCHEM-ZINC00048395

 MMsINC code: MMs02630103
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1N2C(C3CC(C4N(C3)CCCC4)C2)=CC=C1
InChI:   InChI=1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/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)=51.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -1.86745  SlogP: 1.7729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409161  Sterimol/B1: 3.20176  Sterimol/B2: 3.38427  Sterimol/B3: 5.23819
  Sterimol/B4: 5.57532  Sterimol/L: 11.3234 
 
 Surface and Volume Properties
  Accessible surface: 429.642  Positive charged surface: 320.923  Negative charged surface: 108.718  Volume: 242.875
  Hydrophobic surface: 396.062  Hydrophilic surface: 33.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02630104
PUBCHEM-ZINC00048395