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


CHEMBRIDGE-ZINC04134146

 MMsINC code: MMs00762751
Type: Tautomer
Formula: C18H29FN2+2
SMILES:   Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H27FN2/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3/p+2/t15-,18-/m0/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)=100.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.442 g/mol  logS: -3.53562  SlogP: 0.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779241  Sterimol/B1: 2.40002  Sterimol/B2: 3.07658  Sterimol/B3: 4.58911
  Sterimol/B4: 6.54046  Sterimol/L: 16.3595 
 
 Surface and Volume Properties
  Accessible surface: 554.206  Positive charged surface: 423.052  Negative charged surface: 131.154  Volume: 316.375
  Hydrophobic surface: 503.408  Hydrophilic surface: 50.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00762750
CHEMBRIDGE-ZINC04134146