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


IBS-ZINC01787876

 MMsINC code: MMs01774940
Type: Neutral
Formula: C16H18N2O2
SMILES:   OCC\N=C/1\CCCc2c\1[nH]c1c2cc(cc1)C(=O)C
InChI:   InChI=1/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3/b17-15+

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)=62.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -2.60467  SlogP: 2.48817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348909  Sterimol/B1: 2.77174  Sterimol/B2: 3.31421  Sterimol/B3: 4.10692
  Sterimol/B4: 5.2081  Sterimol/L: 16.5786 
 
 Surface and Volume Properties
  Accessible surface: 520.042  Positive charged surface: 355.889  Negative charged surface: 158.475  Volume: 265
  Hydrophobic surface: 387.384  Hydrophilic surface: 132.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01774941
IBS-ZINC01787876