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


CHEMBRIDGE-ZINC03460948

 MMsINC code: MMs00753232
Type: Ionized
Formula: C17H29N2O+
SMILES:   O(CCCC[NH+]1CCNCC1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C17H28N2O/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19/h6-7,18H,4-5,8-13H2,1-3H3/p+1

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)=77.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.432 g/mol  logS: -2.42294  SlogP: 1.25896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568353  Sterimol/B1: 2.42145  Sterimol/B2: 2.96949  Sterimol/B3: 4.14693
  Sterimol/B4: 7.10935  Sterimol/L: 17.0907 
 
 Surface and Volume Properties
  Accessible surface: 581.333  Positive charged surface: 458.995  Negative charged surface: 122.338  Volume: 312.25
  Hydrophobic surface: 524.854  Hydrophilic surface: 56.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00753231
CHEMBRIDGE-ZINC03460948