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


PUBCHEM-ZINC04335238

 MMsINC code: MMs03114720
Type: Ionized
Formula: C19H29N2O2+
SMILES:   OCc1c2c(n(c1)CC(O)C[NH+]1C(CCCC1C)C)cccc2
InChI:   InChI=1/C19H28N2O2/c1-14-6-5-7-15(2)21(14)12-17(23)11-20-10-16(13-22)18-8-3-4-9-19(18)20/h3-4,8-10,14-15,17,22-23H,5-7,11-13H2,1-2H3/p+1/t14-,15-,17+/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)=54.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -2.41934  SlogP: 1.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103541  Sterimol/B1: 2.42741  Sterimol/B2: 3.90072  Sterimol/B3: 4.06282
  Sterimol/B4: 8.00075  Sterimol/L: 15.0586 
 
 Surface and Volume Properties
  Accessible surface: 591.226  Positive charged surface: 421.898  Negative charged surface: 163.263  Volume: 336.375
  Hydrophobic surface: 459.767  Hydrophilic surface: 131.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03114719
PUBCHEM-ZINC04335238