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


COMGENEX-ZINC06687837

 MMsINC code: MMs01182355
Type: Ionized
Formula: C16H24N3O+
SMILES:   O(C)c1cc(ccc1)Cn1ccnc1C[NH2+]CC(C)C
InChI:   InChI=1/C16H23N3O/c1-13(2)10-17-11-16-18-7-8-19(16)12-14-5-4-6-15(9-14)20-3/h4-9,13,17H,10-12H2,1-3H3/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)=32.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -1.98007  SlogP: 2.1922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202467  Sterimol/B1: 3.11513  Sterimol/B2: 3.57605  Sterimol/B3: 4.79239
  Sterimol/B4: 6.85696  Sterimol/L: 12.5343 
 
 Surface and Volume Properties
  Accessible surface: 506.934  Positive charged surface: 391.923  Negative charged surface: 115.011  Volume: 297
  Hydrophobic surface: 411.649  Hydrophilic surface: 95.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01182354
COMGENEX-ZINC06687837