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


CHEMBLOCK-ZINC04188346

 MMsINC code: MMs00546120
Type: Tautomer
Formula: C21H22N2
SMILES:   n1-2c(ccc1)C(NCc1c-2cccc1)CC(C)c1ccccc1
InChI:   InChI=1/C21H22N2/c1-16(17-8-3-2-4-9-17)14-19-21-12-7-13-23(21)20-11-6-5-10-18(20)15-22-19/h2-13,16,19,22H,14-15H2,1H3/t16-,19+/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)=81.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -4.10815  SlogP: 5.1773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28711  Sterimol/B1: 3.72231  Sterimol/B2: 3.79956  Sterimol/B3: 5.31548
  Sterimol/B4: 7.04958  Sterimol/L: 11.6344 
 
 Surface and Volume Properties
  Accessible surface: 546.709  Positive charged surface: 339.633  Negative charged surface: 207.075  Volume: 319.625
  Hydrophobic surface: 482.551  Hydrophilic surface: 64.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00546119
CHEMBLOCK-ZINC04188346