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


CHEMBRIDGE-ZINC01193410

 MMsINC code: MMs00685142
Type: Ionized
Formula: C17H27N3O+2
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CC[NH+](CC2)C)=CC=C1
InChI:   InChI=1/C17H25N3O/c1-18-7-5-15(6-8-18)19-10-13-9-14(12-19)16-3-2-4-17(21)20(16)11-13/h2-4,13-15H,5-12H2,1H3/p+2/t13-,14+/m1/s1

Download   format file 
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)=52.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -1.51479  SlogP: -1.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154923  Sterimol/B1: 4.05833  Sterimol/B2: 4.20449  Sterimol/B3: 4.21466
  Sterimol/B4: 5.38087  Sterimol/L: 13.4077 
 
 Surface and Volume Properties
  Accessible surface: 516.727  Positive charged surface: 424.243  Negative charged surface: 92.4838  Volume: 302.375
  Hydrophobic surface: 419.662  Hydrophilic surface: 97.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00685141
CHEMBRIDGE-ZINC01193410