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


ENAMINE-ZINC00249923

 MMsINC code: MMs01227637
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc(ccc1)C
InChI:   InChI=1/C16H25NO2/c1-13-6-8-17(9-7-13)11-15(18)12-19-16-5-3-4-14(2)10-16/h3-5,10,13,15,18H,6-9,11-12H2,1-2H3/p+1/t15-/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)=47.4334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.84951  SlogP: 1.04952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359209  Sterimol/B1: 2.3431  Sterimol/B2: 3.11309  Sterimol/B3: 3.75888
  Sterimol/B4: 6.03748  Sterimol/L: 17.9399 
 
 Surface and Volume Properties
  Accessible surface: 555.257  Positive charged surface: 420.911  Negative charged surface: 134.346  Volume: 288.375
  Hydrophobic surface: 484.614  Hydrophilic surface: 70.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01227636
ENAMINE-ZINC00249923