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


CHEMBRIDGE-ZINC00457017

 MMsINC code: MMs00621353
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)12-19-20-17-6-4-5-7-18(17)21(19)13-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3

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)=54.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.16491  SlogP: 4.85789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111424  Sterimol/B1: 2.69493  Sterimol/B2: 3.77546  Sterimol/B3: 4.58526
  Sterimol/B4: 8.5449  Sterimol/L: 13.9588 
 
 Surface and Volume Properties
  Accessible surface: 545.24  Positive charged surface: 337.214  Negative charged surface: 208.026  Volume: 302.25
  Hydrophobic surface: 478.546  Hydrophilic surface: 66.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00621352
CHEMBRIDGE-ZINC00457017