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


CHEMBRIDGE-ZINC01787444

 MMsINC code: MMs00697601
Type: Ionized
Formula: C17H28NO2+
SMILES:   O1CCC(CC1(C)C)CC[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C17H27NO2/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15/h4-7,14,18H,8-13H2,1-3H3/p+1/t14-/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)=50.6448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.77891  SlogP: 2.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507058  Sterimol/B1: 2.33671  Sterimol/B2: 3.27052  Sterimol/B3: 4.89195
  Sterimol/B4: 5.00812  Sterimol/L: 19.0365 
 
 Surface and Volume Properties
  Accessible surface: 583.404  Positive charged surface: 462.143  Negative charged surface: 121.261  Volume: 308.875
  Hydrophobic surface: 503.949  Hydrophilic surface: 79.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00697600
CHEMBRIDGE-ZINC01787444