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


CHEMBRIDGE-ZINC04842537

 MMsINC code: MMs00799855
Type: Ionized
Formula: C18H31N2O2+
SMILES:   O(C(CC)C)c1ccccc1OCCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C18H30N2O2/c1-4-16(2)22-18-9-6-5-8-17(18)21-15-7-10-20-13-11-19(3)12-14-20/h5-6,8-9,16H,4,7,10-15H2,1-3H3/p+1/t16-/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)=83.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.458 g/mol  logS: -2.46383  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499365  Sterimol/B1: 2.24435  Sterimol/B2: 2.66876  Sterimol/B3: 5.36742
  Sterimol/B4: 8.32052  Sterimol/L: 17.3425 
 
 Surface and Volume Properties
  Accessible surface: 629.833  Positive charged surface: 513.403  Negative charged surface: 116.43  Volume: 339.125
  Hydrophobic surface: 558.263  Hydrophilic surface: 71.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00799854
CHEMBRIDGE-ZINC04842537