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


PUBCHEM-ZINC03684550

 MMsINC code: MMs03041175
Type: Ionized
Formula: C19H24NO+
SMILES:   OC12C(CCCC1)C([NH2+]CC2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H23NO/c21-19-10-4-3-7-17(19)18(20-12-11-19)16-9-8-14-5-1-2-6-15(14)13-16/h1-2,5-6,8-9,13,17-18,20-21H,3-4,7,10-12H2/p+1/t17-,18-,19+/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)=46.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -4.47264  SlogP: 2.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13041  Sterimol/B1: 4.13852  Sterimol/B2: 4.18547  Sterimol/B3: 4.53286
  Sterimol/B4: 5.63054  Sterimol/L: 14.9833 
 
 Surface and Volume Properties
  Accessible surface: 525.167  Positive charged surface: 370.171  Negative charged surface: 142.648  Volume: 297.75
  Hydrophobic surface: 464.285  Hydrophilic surface: 60.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03041174
PUBCHEM-ZINC03684550