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


PUBCHEM-ZINC03644819

 MMsINC code: MMs03032533
Type: Neutral
Formula: C18H19NO2
SMILES:   O(C)c1c-2c3C(N(CCc3cc1O)C)Cc1c-2cccc1
InChI:   InChI=1/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/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)=108.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -3.73888  SlogP: 3.24834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737044  Sterimol/B1: 2.66315  Sterimol/B2: 3.3413  Sterimol/B3: 3.99904
  Sterimol/B4: 7.58779  Sterimol/L: 12.0846 
 
 Surface and Volume Properties
  Accessible surface: 485.983  Positive charged surface: 358.565  Negative charged surface: 121.084  Volume: 278
  Hydrophobic surface: 436.012  Hydrophilic surface: 49.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03032534
PUBCHEM-ZINC03644819