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


IFLAB-ZINC02493222

 MMsINC code: MMs01992083
Type: Ionized
Formula: C19H29N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(C)c1C)C[NH+]1CCCCC1
InChI:   InChI=1/C19H28N2O/c1-14-7-8-19-18(11-14)15(2)16(3)21(19)13-17(22)12-20-9-5-4-6-10-20/h7-8,11,17,22H,4-6,9-10,12-13H2,1-3H3/p+1/t17-/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)=40.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.454 g/mol  logS: -2.94168  SlogP: 2.26266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819557  Sterimol/B1: 2.50375  Sterimol/B2: 3.41148  Sterimol/B3: 4.13391
  Sterimol/B4: 8.57813  Sterimol/L: 15.7578 
 
 Surface and Volume Properties
  Accessible surface: 587.646  Positive charged surface: 431.678  Negative charged surface: 149.778  Volume: 331.375
  Hydrophobic surface: 548.059  Hydrophilic surface: 39.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01992082
IFLAB-ZINC02493222