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


PUBCHEM-ZINC05752354

 MMsINC code: MMs03371613
Type: Neutral
Formula: C20H23NO
SMILES:   Oc1cc2c(CC3N(CCC2(C3C)c2ccccc2)C)cc1
InChI:   InChI=1/C20H23NO/c1-14-19-12-15-8-9-17(22)13-18(15)20(14,10-11-21(19)2)16-6-4-3-5-7-16/h3-9,13-14,19,22H,10-12H2,1-2H3/t14-,19+,20+/m0/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)=116.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.41089  SlogP: 3.57457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302581  Sterimol/B1: 2.29676  Sterimol/B2: 3.11941  Sterimol/B3: 6.3013
  Sterimol/B4: 6.79201  Sterimol/L: 12.9064 
 
 Surface and Volume Properties
  Accessible surface: 502.647  Positive charged surface: 356.178  Negative charged surface: 146.469  Volume: 298
  Hydrophobic surface: 431.811  Hydrophilic surface: 70.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03371614
PUBCHEM-ZINC05752354