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


NCID-ZINC01622074

 MMsINC code: MMs02269889
Type: Ionized
Formula: C15H24NO+
SMILES:   OC(C(C[NH+]1CCCCC1)C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-13(12-16-10-6-3-7-11-16)15(17)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1/t13-,15-/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)=29.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.18709  SlogP: 1.5204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914419  Sterimol/B1: 1.98553  Sterimol/B2: 3.2782  Sterimol/B3: 4.56072
  Sterimol/B4: 5.40392  Sterimol/L: 15.1017 
 
 Surface and Volume Properties
  Accessible surface: 491.576  Positive charged surface: 366.258  Negative charged surface: 125.318  Volume: 263.375
  Hydrophobic surface: 423.603  Hydrophilic surface: 67.973
 
 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:


MMs02269888
NCID-ZINC01622074