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


CHEMBRIDGE-ZINC02863706

 MMsINC code: MMs00728855
Type: Ionized
Formula: C17H18NO+
SMILES:   O(CC#C)c1ccc(cc1)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C17H17NO/c1-2-12-19-17-10-8-16(9-11-17)14-18-13-15-6-4-3-5-7-15/h1,3-11,18H,12-14H2/p+1

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)=43.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.337 g/mol  logS: -3.83792  SlogP: 2.49501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865382  Sterimol/B1: 2.53807  Sterimol/B2: 3.26131  Sterimol/B3: 4.33565
  Sterimol/B4: 5.85012  Sterimol/L: 18.0824 
 
 Surface and Volume Properties
  Accessible surface: 550.204  Positive charged surface: 319.558  Negative charged surface: 230.646  Volume: 279.375
  Hydrophobic surface: 484.977  Hydrophilic surface: 65.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00728854
CHEMBRIDGE-ZINC02863706