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


IBS-ZINC02416476

 MMsINC code: MMs01856969
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C1Nc2cc(ccc2C=C1CNCCC)C
InChI:   InChI=1/C14H18N2O/c1-3-6-15-9-12-8-11-5-4-10(2)7-13(11)16-14(12)17/h4-5,7-8,15H,3,6,9H2,1-2H3,(H,16,17)

Download   format file 
Drug Similarity  |  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)=24.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.99462  SlogP: 2.33012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445096  Sterimol/B1: 2.41477  Sterimol/B2: 3.82913  Sterimol/B3: 3.94908
  Sterimol/B4: 4.63567  Sterimol/L: 16.4189 
 
 Surface and Volume Properties
  Accessible surface: 483.658  Positive charged surface: 331.962  Negative charged surface: 151.696  Volume: 240.625
  Hydrophobic surface: 376.929  Hydrophilic surface: 106.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01856970
IBS-ZINC02416476