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


NCID-ZINC01740522

 MMsINC code: MMs02359261
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)c1ccc(N(C(C)C)C(C)C)cc1
InChI:   InChI=1/C13H19NO2/c1-9(2)14(10(3)4)12-7-5-11(6-8-12)13(15)16/h5-10H,1-4H3,(H,15,16)

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)=96.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.59053  SlogP: 3.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144581  Sterimol/B1: 2.402  Sterimol/B2: 2.50223  Sterimol/B3: 4.91749
  Sterimol/B4: 6.05812  Sterimol/L: 12.6238 
 
 Surface and Volume Properties
  Accessible surface: 438.871  Positive charged surface: 270.508  Negative charged surface: 168.363  Volume: 232.125
  Hydrophobic surface: 265.999  Hydrophilic surface: 172.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02359262
NCID-ZINC01740522