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


CHEMBRIDGE-ZINC04978686

 MMsINC code: MMs00817371
Type: Ionized
Formula: C18H24N3O2+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-7-6-15(17(13-16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3/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)=89.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -2.25641  SlogP: 1.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079969  Sterimol/B1: 2.38911  Sterimol/B2: 3.52227  Sterimol/B3: 4.92985
  Sterimol/B4: 5.84713  Sterimol/L: 18.6525 
 
 Surface and Volume Properties
  Accessible surface: 593.225  Positive charged surface: 486.062  Negative charged surface: 107.163  Volume: 325
  Hydrophobic surface: 538.81  Hydrophilic surface: 54.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00817370
CHEMBRIDGE-ZINC04978686