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


CHEMBRIDGE-ZINC04987898

 MMsINC code: MMs00820536
Type: Neutral
Formula: C16H18N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN(Cc1ccccc1)CC
InChI:   InChI=1/C16H18N2O2/c1-2-17(12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)18(19)20/h3-11H,2,12-13H2,1H3

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)=76.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -4.14167  SlogP: 4.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149571  Sterimol/B1: 2.1201  Sterimol/B2: 2.45973  Sterimol/B3: 4.95832
  Sterimol/B4: 7.93797  Sterimol/L: 14.3989 
 
 Surface and Volume Properties
  Accessible surface: 509.251  Positive charged surface: 276.576  Negative charged surface: 232.676  Volume: 271.25
  Hydrophobic surface: 395.376  Hydrophilic surface: 113.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00820537
CHEMBRIDGE-ZINC04987898