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


IBS-ZINC04812003

 MMsINC code: MMs01895593
Type: Ionized
Formula: C18H24ClN2O+
SMILES:   ClCC(O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C18H23ClN2O/c1-12-5-6-16-15(9-12)14-3-2-4-17-18(14)21(16)8-7-20(17)11-13(22)10-19/h5-6,9,13,17,22H,2-4,7-8,10-11H2,1H3/p+1/t13-,17+/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)=48.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.856 g/mol  logS: -3.34168  SlogP: 2.18719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798156  Sterimol/B1: 3.73934  Sterimol/B2: 4.27627  Sterimol/B3: 4.62415
  Sterimol/B4: 5.30476  Sterimol/L: 16.4599 
 
 Surface and Volume Properties
  Accessible surface: 556.555  Positive charged surface: 379.312  Negative charged surface: 172.311  Volume: 315.375
  Hydrophobic surface: 448.519  Hydrophilic surface: 108.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01895592
IBS-ZINC04812003