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


CHEMBRIDGE-ZINC02822295

 MMsINC code: MMs00719192
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CCOCC[NH2+]C(CC)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C17H29NO2/c1-6-15(4)18-7-8-19-9-10-20-17-12-13(2)11-14(3)16(17)5/h11-12,15,18H,6-10H2,1-5H3/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)=50.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.28495  SlogP: 2.36916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154083  Sterimol/B1: 2.95129  Sterimol/B2: 3.26358  Sterimol/B3: 5.71387
  Sterimol/B4: 7.2024  Sterimol/L: 14.7528 
 
 Surface and Volume Properties
  Accessible surface: 568.491  Positive charged surface: 445.147  Negative charged surface: 123.344  Volume: 318.375
  Hydrophobic surface: 519.263  Hydrophilic surface: 49.228
 
 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:


MMs00719191
CHEMBRIDGE-ZINC02822295