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


PUBCHEM-ZINC03702760

 MMsINC code: MMs03049644
Type: Neutral
Formula: C18H21NO2
SMILES:   Oc1cc2c(cc1O)CCNC2c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H21NO2/c1-10-6-11(2)17(12(3)7-10)18-14-9-16(21)15(20)8-13(14)4-5-19-18/h6-9,18-21H,4-5H2,1-3H3/t18-/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)=105.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.77501  SlogP: 3.35363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284119  Sterimol/B1: 3.45162  Sterimol/B2: 4.65878  Sterimol/B3: 5.73134
  Sterimol/B4: 5.88978  Sterimol/L: 13.0822 
 
 Surface and Volume Properties
  Accessible surface: 508.878  Positive charged surface: 340.584  Negative charged surface: 168.294  Volume: 284.625
  Hydrophobic surface: 401.39  Hydrophilic surface: 107.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03049645
PUBCHEM-ZINC03702760