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


NCID-ZINC01720211

 MMsINC code: MMs02345186
Type: Ionized
Formula: C18H22NO+
SMILES:   OC(C([NH+]1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-6,9-12,17-18,20H,7-8,13-14H2/p+1/t17-,18-/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)=66.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.38 g/mol  logS: -3.34968  SlogP: 2.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209495  Sterimol/B1: 2.57123  Sterimol/B2: 3.62261  Sterimol/B3: 3.84167
  Sterimol/B4: 8.15878  Sterimol/L: 13.5411 
 
 Surface and Volume Properties
  Accessible surface: 519.953  Positive charged surface: 351.437  Negative charged surface: 168.516  Volume: 292
  Hydrophobic surface: 473.092  Hydrophilic surface: 46.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02345185
NCID-ZINC01720211