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


CHEMBRIDGE-ZINC04869836

 MMsINC code: MMs00807237
Type: Neutral
Formula: C14H15NO
SMILES:   o1c(ccc1CNCC=C)-c1ccccc1
InChI:   InChI=1/C14H15NO/c1-2-10-15-11-13-8-9-14(16-13)12-6-4-3-5-7-12/h2-9,15H,1,10-11H2

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)=34.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.28 g/mol  logS: -3.76836  SlogP: 3.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445767  Sterimol/B1: 2.50035  Sterimol/B2: 2.86721  Sterimol/B3: 4.11032
  Sterimol/B4: 6.16217  Sterimol/L: 15.4794 
 
 Surface and Volume Properties
  Accessible surface: 481.873  Positive charged surface: 289.796  Negative charged surface: 192.077  Volume: 230.125
  Hydrophobic surface: 392.856  Hydrophilic surface: 89.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00807238
CHEMBRIDGE-ZINC04869836