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


ASINEX-ZINC00198162

 MMsINC code: MMs00090666
Type: Ionized
Formula: C18H18NO2-
SMILES:   O=C([O-])C1(CC(Nc2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C18H19NO2/c20-17(21)18(14-7-3-1-4-8-14)12-11-16(13-18)19-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,21)/p-1/t16-,18+/m1/s1

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)=67.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.347 g/mol  logS: -3.77027  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781594  Sterimol/B1: 3.06062  Sterimol/B2: 3.15784  Sterimol/B3: 4.70045
  Sterimol/B4: 4.85712  Sterimol/L: 16.6019 
 
 Surface and Volume Properties
  Accessible surface: 511.199  Positive charged surface: 290.423  Negative charged surface: 220.776  Volume: 283.75
  Hydrophobic surface: 454.306  Hydrophilic surface: 56.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00090665
ASINEX-ZINC00198162